Scaling Factors

Linear regression parameters can be found in the tables below. Each table corresponds to one particular source (reference) for the data contained therein.


Table #1a: 1H and 13C scaling factors for 14 Gas-Phase DFT and Wavefunction methods (G03 or G09)

Table #1b: 1H and 13C scaling factors for 14 Chloroform DFT and Wavefunction methods (G09 - SMD solvation model)

Table #1c: 1H and 13C scaling factors for 14 Chloroform DFT and Wavefunction methods (G03 - CPCM/UAKS solvation model)


Table #2: 1H scaling factors for 62 DFT methods (G03, Gas-Phase and Chloroform methods).


Table #3a: 1H scaling factors for 33 DFT methods (G09, Gas-Phase and Toluene methods).

Table #3b: 13C scaling factors for 20 Gas-Phase DFT methods (G09).


Table #4: 1H and 13C scaling factors derived from a set of sesquiterpene lactones (gas-phase, one method)


Table #5 - Acetone: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Acetonitrile: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Benzene: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Chloroform: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Dichloromethane: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Dimethylsulfoxide: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Methanol: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Tetrahydrofuran: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Toluene: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09

Table #5 - Water: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09



Table #1a
Nuclei: 1H and 13C
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: Gas-Phase DFT and Wavefunction methods in G03 or G09.G03a,G09a


G03/G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H Test Set

1H Probe Set

13C Test Set

13C Probe Set

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9957
intercept: 32.2884

slope: -0.9269
intercept: 187.4743

RMSD: 0.1870
R2: 0.9944

RMSD: 0.1974

RMSD: 2.3581
R2: 0.9983

RMSD: 3.6561

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31+G(d,p)
(giao, gas phase)

slope: -1.0381
intercept: 31.7427

slope: -0.9468
intercept: 189.4397

RMSD: 0.1526
R2: 0.9963

RMSD: 0.1920

RMSD: 2.3402
R2: 0.9984

RMSD: 3.3901

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0592
intercept: 31.9654

slope: -1.0311
intercept: 180.7713

RMSD: 0.1407
R2: 0.9969

RMSD: 0.1831

RMSD: 2.0228
R2: 0.9988

RMSD: 3.1134

B3LYP/6-311+G(2d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0593
intercept: 32.0706

slope: -1.0228
intercept: 181.3782

RMSD: 0.1458
R2: 0.9966

RMSD: 0.1865

RMSD: 2.0295
R2: 0.9988

RMSD: 3.3146

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0590
intercept: 31.7312

slope: -0.9842
intercept: 190.0157

RMSD: 0.1340
R2: 0.9972

RMSD: 0.1844

RMSD: 2.6782
R2: 0.9978

RMSD: 3.8015

MP2/6-31+G(d,p)
(gas phase)

MP2/6-31+G(d,p)
(giao, gas phase)

slope: -1.0565
intercept: 32.0189

slope: -0.9077
intercept: 202.7520

RMSD: 0.2433
R2: 0.9906

RMSD: 0.2121

RMSD: 3.2265
R2: 0.9969

RMSD: 3.8174

MP2/6-31+G(d,p)
(gas phase)

MP2/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0735
intercept: 32.0981

slope: -0.9889
intercept: 194.2927

RMSD: 0.2184
R2: 0.9925

RMSD: 0.2007

RMSD: 2.9531
R2: 0.9974

RMSD: 3.6766

B3LYP/6-31+G(d,p)
(gas phase)

VSXC/aug-cc-pVDZ
(csgt, gas phase)

slope: -0.9937
intercept: 31.3290

slope: -0.9148
intercept: 183.9127

RMSD: 0.1828
R2: 0.9947

RMSD: 0.2190

RMSD: 3.0482
R2: 0.9972

RMSD: 7.6398

B3LYP/6-31+G(d,p)
(gas phase)

WC04/aug-cc-pVDZ
(giao, gas phase)

--

slope: -0.9563
intercept: 196.9100

--

--

RMSD: 3.0156
R2: 0.9973

RMSD: 5.5396

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0321
intercept: 31.9668

--

RMSD: 0.1147
R2: 0.9979

RMSD: 0.1506

--

--

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0734
intercept: 31.8996

slope: -1.0306
intercept: 185.4855

RMSD: 0.1413
R2: 0.9968

RMSD: 0.1861

RMSD: 1.8015
R2: 0.9990

RMSD: 3.0288

B3LYP/6-311+G(2d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0734
intercept: 32.0054

slope: -1.0226
intercept: 186.0684

RMSD: 0.1449
R2: 0.9967

RMSD: 0.1883

RMSD: 1.7909
R2: 0.9990

RMSD: 3.2394

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0756
intercept: 31.8516

slope: -1.0305
intercept: 186.2696

RMSD: 0.1442
R2: 0.9967

RMSD: 0.1889

RMSD: 1.8109
R2: 0.9990

RMSD: 3.0267

B3LYP/6-311+G(2d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0757
intercept: 31.9575

slope: -1.0226
intercept: 186.8488

RMSD: 0.1479
R2: 0.9965

RMSD: 0.1911

RMSD: 1.8008
R2: 0.9990

RMSD: 3.2328

#M062X/6-31G(d)
(gas phase)

M062X/6-31G(d)
(giao, gas phase)

slope: -1.1082
intercept: 32.6273

slope: -1.0591
intercept: 195.8694

RMSD: 0.2344
R2: 0.9913

RMSD: 0.2616

RMSD: 3.1659
R2: 0.9970

RMSD: 4.8725

#M062X/6-31G(d)
(gas phase)

M062X/6-31+G(d,p)
(giao, gas phase)

slope: -1.1398
intercept: 32.1078

slope: -1.0741
intercept: 197.1285

RMSD:  0.2240
R2: 0.9921

RMSD: 0.2808

RMSD: 2.8752
R2: 0.9975

RMSD: 4.2525

#M062X/6-31+G(d,p)
(gas phase)

M062X/6-311+G(2d,p)
(giao, gas phase)

slope: -1.1556
intercept: 32.3008

slope: -1.1491
intercept: 188.4206

RMSD: 0.2010
R2: 0.9936

RMSD: 0.2643

RMSD: 3.0884
R2: 0.9971

RMSD: 4.537

#M062X/6-311+G(2d,p)
(gas phase)

M062X/6-311+G(2d,p)
(giao, gas phase)

slope: -1.1562
intercept: 32.4045

slope: -1.1400
intercept: 188.8523

RMSD: 0.2016
R2: 0.9936

RMSD: 0.2685

RMSD: 3.1115
R2: 0.9971

RMSD: 4.6834

#M062X/6-31G(d)
(gas phase)

M06L/6-31G(d)
(giao, gas phase)

slope: -0.9909
intercept: 32.5319

slope: -0.8512
intercept: 185.5136

RMSD: 0.1811
R2: 0.9946

RMSD: 0.1931

RMSD: 2.6992
R2: 0.9978

RMSD: 3.9721

#M062X/6-31G(d)
(gas phase)

M06L/6-31+G(d,p)
(giao, gas phase)

slope: -1.0349
intercept: 32.0173

slope: -0.8665
intercept: 187.7662

RMSD: 0.1663
R2: 0.9956

RMSD: 0.1898

RMSD: 2.6312
R2: 0.9979

RMSD: 3.8412

#M062X/6-31+G(d,p)
(gas phase)

M06L/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0459
intercept: 32.2046

slope: -0.9295
intercept: 180.5121

RMSD: 0.1598
R2: 0.9959

RMSD: 0.1784

RMSD: 2.1260
R2: 0.9986

RMSD: 3.2830

#M062X/6-311+G(2d,p)
(gas phase)

M06L/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0480
intercept: 32.3096

slope: -0.9245
intercept: 181.0501

RMSD: 0.1642
R2: 0.9957

RMSD: 0.1852

RMSD: 2.1428
R2: 0.9986

RMSD: 3.3677

#M062X/6-31G(d)
(gas phase)

mPW1PW91/6-31G(d)
(giao, gas phase)

slope: -1.0183
intercept: 32.3395

slope: -0.9349
intercept: 192.1504

RMSD: 0.1887
R2: 0.9943

RMSD: 0.1940

RMSD: 2.0016
R2: 0.9988

RMSD: 3.3139

#M062X/6-31G(d)
(gas phase)

mPW1PW91/6-31+G(d,p)
(giao, gas phase)

slope: -1.0578
intercept: 31.8055

slope: -0.9511
intercept: 193.8769

RMSD: 0.1652
R2: 0.9957

RMSD: 0.2003

RMSD: 1.8741
R2: 0.9989

RMSD: 2.8558

#M062X/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0736
intercept: 31.9667

slope: -1.0221
intercept: 185.6582

RMSD: 0.1504
R2: 0.9964

RMSD: 0.1872

RMSD: 1.8474
R2: 0.9990

RMSD: 2.7780

#M062X/6-311+G(2d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0752
intercept: 32.0710

slope: -1.0157
intercept: 186.1474

RMSD: 0.1535
R2: 0.9963

RMSD: 0.1934

RMSD: 1.8632
R2: 0.9990

RMSD: 2.9222

*G03 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.

WP04 and WC04 are invoked using iop statements and the BLYP functional in G03.
G03 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).

#int=ultrafine was included in all calculations involving M06 functionals.




Table #1b
Nuclei: 1H and 13C
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: SMD Chloroform Model DFT and Wavefunction methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H Test Set

1H Probe Set

13C Test Set

13C Probe Set

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0157
intercept: 32.2109

slope: -0.9449
intercept: 188.4418

RMSD: 0.1410
R2: 0.9968

RMSD: 0.1332

RMSD: 2.1479
R2: 0.9986

RMSD: 2.7690

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31+G(d,p)
(giao, scrf)

slope: -1.0591
intercept: 31.6430

slope: -0.9679
intercept: 190.4279

RMSD: 0.1227
R2: 0.9975

RMSD: 0.1528

RMSD: 2.4159
R2: 0.9982

RMSD: 2.9441

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0784
intercept: 31.8723

slope: -1.0537
intercept: 181.7815

RMSD: 0.1113
R2: 0.9980

RMSD: 0.1531

RMSD: 2.2400
R2: 0.9985

RMSD: 2.7085

B3LYP/6-311+G(2d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0781
intercept: 31.9786

slope: -1.0451
intercept: 182.3835

RMSD: 0.1121
R2: 0.9979

RMSD: 0.1531

RMSD: 2.1221
R2: 0.9986

RMSD: 2.7992

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0784
intercept: 31.6430

slope: -1.0048
intercept: 190.9490

RMSD: 0.1061
R2: 0.9982

RMSD: 0.1551

RMSD: 2.9521
R2: 0.9974

RMSD: 3.4527

MP2/6-31+G(d,p)
(gas phase)

MP2/6-31+G(d,p)
(giao, scrf)

slope: -1.0798
intercept: 31.9282

slope: -0.9358
intercept: 204.0880

RMSD: 0.2116
R2: 0.9928

RMSD: 0.1833

RMSD: 4.5931
R2: 0.9937

RMSD: 3.7684

MP2/6-31+G(d,p)
(gas phase)

MP2/6-311+G(2d,p)
(giao, scrf)

slope: -1.0954
intercept: 32.0110

slope: -1.0130
intercept: 195.4108

RMSD: 0.1890
R2: 0.9942

RMSD: 0.1785

RMSD: 2.7125
R2: 0.9978

RMSD: 3.5384

B3LYP/6-31+G(d,p)
(gas phase)

VSXC/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0536
intercept: 31.2003

slope: -0.9589
intercept: 184.8018

RMSD: 0.1621
R2: 0.9957

RMSD: 0.1877

RMSD: 3.3613
R2: 0.9966

RMSD: 7.5936

B3LYP/6-31+G(d,p)
(gas phase)

WC04/aug-cc-pVDZ
(giao, scrf)

--

slope: -0.9760
intercept: 197.7614

--

--

RMSD: 3.3829
R2: 0.9966

RMSD: 5.0950

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0527
intercept: 31.8773

--

RMSD: 0.1042
R2: 0.9983

RMSD: 0.1300

--

--

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0936
intercept: 31.8018

slope: -1.0533
intercept: 186.5242

RMSD: 0.1180
R2: 0.9977

RMSD: 0.1610

RMSD: 2.0561
R2: 0.9987

RMSD: 2.4900

B3LYP/6-311+G(2d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0933
intercept: 31.9088

slope: -1.0449
intercept: 187.1018

RMSD: 0.1169
R2: 0.9978

RMSD: 0.1597

RMSD: 1.9114
R2: 0.9989

RMSD: 2.5949

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0958
intercept: 31.7532

slope: -1.0533
intercept: 187.3123

RMSD: 0.1204
R2: 0.9976

RMSD: 0.1640

RMSD: 2.0768
R2: 0.9987

RMSD: 2.4913

B3LYP/6-311+G(2d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0956
intercept: 31.8603

slope: -1.0450
intercept: 187.8859

RMSD: 0.1196
R2: 0.9977

RMSD: 0.1628

RMSD: 1.9347
R2: 0.9989

RMSD: 2.5905

#M062X/6-31G(d)
(gas phase)

M062X/6-31G(d)
(giao, scrf)

slope: -1.1298
intercept: 32.5438

slope: -1.0801
intercept: 196.9784

RMSD: 0.1948
R2: 0.9940

RMSD: 0.2129

RMSD: 2.7338
R2: 0.9978

RMSD: 3.9438

#M062X/6-31G(d)
(gas phase)

M062X/6-31+G(d,p)
(giao, scrf)

slope: -1.1625
intercept: 32.0027

slope: -1.0982
intercept: 198.2814

RMSD: 0.1986
R2: 0.9936

RMSD: 0.2480

RMSD: 2.4847
R2: 0.9981

RMSD: 3.4655

#M062X/6-31+G(d,p)
(gas phase)

M062X/6-311+G(2d,p)
(giao, scrf)

slope: -1.1756
intercept: 32.2000

slope: -1.1746
intercept: 189.5548

RMSD: 0.1784
R2: 0.9949

RMSD: 0.2370

RMSD: 2.8683
R2: 0.9975

RMSD: 3.8025

#M062X/6-311+G(2d,p)
(gas phase)

M062X/6-311+G(2d,p)
(giao, scrf)

slope: -1.1759
intercept: 32.3045

slope: -1.1650
intercept: 189.9794

RMSD: 0.1762
R2: 0.9950

RMSD: 0.2392

RMSD: 2.7844
R2: 0.9977

RMSD: 3.7905

#M062X/6-31G(d)
(gas phase)

M06L/6-31G(d)
(giao, scrf)

slope: -1.0127
intercept: 32.4569

slope: -0.8684
intercept: 186.5207

RMSD: 0.1386
R2: 0.9969

RMSD: 0.1280

RMSD: 2.5921
R2: 0.9980

RMSD: 3.6322

#M062X/6-31G(d)
(gas phase)

M06L/6-31+G(d,p)
(giao, scrf)

slope: -1.0564
intercept: 31.9255

slope: -0.8856
intercept: 188.7538

RMSD: 0.1389
R2: 0.9969

RMSD: 0.1503

RMSD: 2.7128
R2: 0.9978

RMSD: 3.8395

#M062X/6-31+G(d,p)
(gas phase)

M06L/6-311+G(2d,p)
(giao, scrf)

slope: -1.0645
intercept: 32.1187

slope: -0.9491
intercept: 181.4397

RMSD: 0.1288
R2: 0.9974

RMSD: 0.1421

RMSD: 2.3723
R2: 0.9983

RMSD: 3.3322

#M062X/6-311+G(2d,p)
(gas phase)

M06L/6-311+G(2d,p)
(giao, scrf)

slope: -1.0662
intercept: 32.2242

slope: -0.9439
intercept: 181.9711

RMSD: 0.1301
R2: 0.9973

RMSD: 0.1464

RMSD: 2.2894
R2: 0.9984

RMSD: 3.1938

#M062X/6-31G(d)
(gas phase)

mPW1PW91/6-31G(d)
(giao, scrf)

slope: -1.0401
intercept: 32.2587

slope: -0.9537
intercept: 193.2179

RMSD: 0.1450
R2: 0.9967

RMSD: 0.1360

RMSD: 1.7161
R2: 0.9991

RMSD: 2.5298

#M062X/6-31G(d)
(gas phase)

mPW1PW91/6-31+G(d,p)
(giao, scrf)

slope: -1.0803
intercept: 31.7031

slope: -0.9726
intercept: 194.9643

RMSD: 0.1391
R2: 0.9968

RMSD: 0.1672

RMSD: 1.8353
R2: 0.9990

RMSD: 2.4656

#M062X/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0938
intercept: 31.8723

slope: -1.0446
intercept: 186.7246

RMSD: 0.1233
R2: 0.9975

RMSD: 0.1604

RMSD: 1.9544
R2: 0.9989

RMSD: 2.4674

#M062X/6-311+G(2d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0951
intercept: 31.9773

slope: -1.0379
intercept: 187.2065

RMSD: 0.1227
R2: 0.9975

RMSD: 0.1639

RMSD: 1.8311
R2: 0.9990

RMSD: 2.3399

*G09 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.

SCRF refers to SMD implicit solvent model with chloroform and default radii.
G09 keyword: scrf=(solvent=chcl3,smd)

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).

#int=ultrafine was included in all calculations involving M06 functionals.




Table #1c
Nuclei: 1H and 13C
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: CPCM/UAKS Chloroform Model DFT and Wavefunction methods in G03.G03a


G03 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H Test Set

1H Probe Set

13C Test Set

13C Probe Set

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0040
intercept: 32.2448

slope: -0.9378
intercept: 188.0100

RMSD: 0.1505
R2: 0.9964

RMSD: 0.1376

RMSD: 2.1638
R2: 0.9986

RMSD: 2.9604

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31+G(d,p)
(giao, scrf)

slope: -1.0472
intercept: 31.6874

slope: -0.9600
intercept: 190.0155

RMSD: 0.1190
R2: 0.9977

RMSD: 0.1398

RMSD: 2.2640
R2: 0.9985

RMSD: 2.8937

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0676
intercept: 31.9156

slope: -1.0454
intercept: 181.3549

RMSD: 0.1110
R2: 0.9980

RMSD: 0.1425

RMSD: 2.0088
R2: 0.9988

RMSD: 2.6239

B3LYP/6-311+G(2d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0674
intercept: 32.0216

slope: -1.0368
intercept: 181.9576

RMSD: 0.1147
R2: 0.9979

RMSD: 0.1448

RMSD: 1.9164
R2: 0.9989

RMSD: 2.7628

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0673
intercept: 31.6836

slope: -0.9973
intercept: 190.5732

RMSD: 0.1053
R2: 0.9982

RMSD: 0.1434

RMSD: 2.7651
R2: 0.9977

RMSD: 3.4105

MP2/6-31+G(d,p)
(gas phase)

MP2/6-31+G(d,p)
(giao, scrf)

slope: -1.0663
intercept: 31.9679

slope: -0.9224
intercept: 203.3955

RMSD: 0.2207
R2: 0.9922

RMSD: 0.1732

RMSD: 3.0200
R2: 0.9973

RMSD: 3.6642

MP2/6-31+G(d,p)
(gas phase)

MP2/6-311+G(2d,p)
(giao, scrf)

slope: -1.0807
intercept: 32.0477

slope: -1.0046
intercept: 194.8635

RMSD: 0.1983
R2: 0.9937

RMSD: 0.1690

RMSD: 2.7433
R2: 0.9977

RMSD: 3.4381

B3LYP/6-31+G(d,p)
(gas phase)

VSXC/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0008
intercept: 31.2816

slope: -0.9265
intercept: 184.3871

RMSD: 0.1624
R2: 0.9958

RMSD: 0.1857

RMSD: 3.0498
R2: 0.9972

RMSD: 7.8139

B3LYP/6-31+G(d,p)
(gas phase)

WC04/aug-cc-pVDZ
(giao, scrf)

--

slope: -0.9697
intercept: 197.5527

--

--

RMSD: 3.0804
R2: 0.9972

RMSD: 5.0770

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0410
intercept: 31.9173

--

RMSD: 0.0959
R2: 0.9985

RMSD: 0.1137

--

--

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0823
intercept: 31.8486

slope: -1.0448
intercept: 186.0596

RMSD: 0.1128
R2: 0.9979

RMSD: 0.1446

RMSD: 1.8038
R2: 0.9990

RMSD: 2.4528

B3LYP/6-311+G(2d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0821
intercept: 31.9551

slope: -1.0365
intercept: 186.6383

RMSD: 0.1146
R2: 0.9979

RMSD: 0.1455

RMSD: 1.6818
R2: 0.9991

RMSD: 2.6074

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0844
intercept: 31.8006

slope: -1.0447
intercept: 186.8438

RMSD: 0.1159
R2: 0.9978

RMSD: 0.1476

RMSD: 1.8206
R2: 0.9990

RMSD: 2.4497

B3LYP/6-311+G(2d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0844
intercept: 31.9073

slope: -1.0365
intercept: 187.4187

RMSD: 0.1180
R2: 0.9977

RMSD: 0.1485

RMSD: 1.7008
R2: 0.9991

RMSD: 2.5991

*G03 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.

SCRF refers to CPCM implicit solvent model with chloroform and uaks radii.
G03 keyword: scrf=(solvent=chcl3,cpcm,read) with the specifications: radii=uaks and nosymcav read in at the end of the file.

WP04 and WC04 are invoked using iop statements and the BLYP functional in G03.
G03 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #2
Nuclei: 1H
Source: Rablen et al.Rab99a,Rab09a
Databases: Test Set (Rablen et al.Rab99a,Rab09a)
Computational Methods: Numerous DFT methods in G03G03a utilizing both the GIAO and CSGT NMR methods.


G03 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

1H Test Set

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0544
intercept: 31.905

RMSD: 0.103

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0812
intercept: 31.676

RMSD: 0.106

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVTZ
(giao, scrf)

slope: -1.0505
intercept: 31.867

RMSD: 0.112

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0277
intercept: 31.951

RMSD: 0.112

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVTZ
(giao, scrf)

slope: -1.0440
intercept: 31.887

RMSD: 0.113

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVDZ
(giao, scrf)

slope: -1.0205
intercept: 31.844

RMSD: 0.115

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVTZ
(giao, scrf)

slope: -1.0794
intercept: 31.626

RMSD: 0.117

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVTZ
(giao, scrf)

slope: -1.0716
intercept: 31.666

RMSD: 0.118

B3LYP/6-31G(d)
(gas phase)

WP04/6-31G(d,p)
(giao, scrf)

slope: -1.0332
intercept: 32.018

RMSD: 0.119

B3LYP/6-31G(d)
(gas phase)

WP04/6-31G(d)
(giao, scrf)

slope: -0.9927
intercept: 32.433

RMSD: 0.120

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVTZ
(csgt, scrf)

slope: -1.0480
intercept: 31.824

RMSD: 0.120

B3LYP/6-31G(d)
(gas phase)

WP04/6-31++G(d,p)
(giao, scrf)

slope: -1.0424
intercept: 31.934

RMSD: 0.121

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVTZ
(giao, gas phase)

slope: -1.0241
intercept: 31.912

RMSD: 0.122

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVTZ
(csgt, scrf)

slope: -1.0781
intercept: 31.588

RMSD: 0.123

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVTZ
(csgt, scrf)

slope: -1.0781
intercept: 31.588

RMSD: 0.123

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVTZ
(giao, gas phase)

slope: -1.0176
intercept: 31.931

RMSD: 0.124

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0816
intercept: 31.552

RMSD: 0.127

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVTZ
(csgt, gas phase)

slope: -1.0218
intercept: 31.870

RMSD: 0.127

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31G(d,p)
(giao, scrf)

slope: -1.0552
intercept: 31.840

RMSD: 0.129

B3LYP/6-31G(d)
(gas phase)

WP04/6-31++G(d,p)
(giao, gas phase)

slope: -1.0140
intercept: 31.988

RMSD: 0.129

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVDZ
(csgt, gas phase)

slope: -1.0272
intercept: 31.828

RMSD: 0.130

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31++G(d,p)
(giao, scrf)

slope: -1.0690
intercept: 31.705

RMSD: 0.132

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0442
intercept: 31.685

RMSD: 0.132

B3LYP/6-31G(d)
(gas phase)

TPSS/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0334
intercept: 31.550

RMSD: 0.132

B3LYP/6-31G(d)
(gas phase)

TPSS/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0334
intercept: 31.550

RMSD: 0.132

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0554
intercept: 31.719

RMSD: 0.133

B3LYP/6-31G(d)
(gas phase)

WP04/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0537
intercept: 31.782

RMSD: 0.135

B3LYP/6-31G(d)
(gas phase)

BLYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0662
intercept: 31.590

RMSD: 0.137

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-PVDZ
(csgt, gas phase)

slope: -1.0559
intercept: 31.595

RMSD: 0.139

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVTZ
(csgt, scrf)

slope: -1.0138
intercept: 31.756

RMSD: 0.139

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVTZ
(giao, gas phase)

slope: -1.0540
intercept: 31.671

RMSD: 0.140

B3LYP/6-31G(d)
(gas phase)

WP04/6-31G(d,p)
(giao, gas phase)

slope: -1.0068
intercept: 32.065

RMSD: 0.140

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVTZ
(giao, gas phase)

slope: -1.0460
intercept: 31.708

RMSD: 0.143

B3LYP/6-31G(d)
(gas phase)

B3LYP/aug-cc-pVTZ
(csgt, gas phase)

slope: -1.0527
intercept: 31.631

RMSD: 0.144

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVDZ
(giao, gas phase)

slope: -0.9961
intercept: 31.889

RMSD: 0.146

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31++G(d,p)
(giao, gas phase)

slope: -1.0407
intercept: 31.754

RMSD: 0.153

B3LYP/6-31G(d)
(gas phase)

BLYP/6-311++G(d,p)
(giao, scrf)

slope: -1.0505
intercept: 31.614

RMSD: 0.153

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-311++G(d,p)
(giao, gas phase)

slope: -1.0405
intercept: 31.984

RMSD: 0.153

B3LYP/6-31G(d)
(gas phase)

VSXC/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0172
intercept: 31.318

RMSD: 0.154

B3LYP/6-31G(d)
(gas phase)

TPSS/aug-cc-pVDZ
(csgt, gas phase)

slope: -1.0085
intercept: 31.591

RMSD: 0.158

B3LYP/6-31G(d)
(gas phase)

WP04/6-31G(d)
(giao, gas phase)

slope: -0.9664
intercept: 32.476

RMSD: 0.159

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVTZ
(csgt, gas phase)

slope: -0.9885
intercept: 31.799

RMSD: 0.159

B3LYP/6-31G(d)
(gas phase)

BLYP/cc-pVDZ
(giao, scrf)

slope: -1.0228
intercept: 31.572

RMSD: 0.162

B3LYP/6-31G(d)
(gas phase)

BLYP/6-31G(d,p)
(giao, scrf)

slope: -1.0338
intercept: 31.765

RMSD: 0.162

B3LYP/6-31G(d)
(gas phase)

BMK/aug-cc-pVDZ
(csgt, gas phase)

slope: -1.1195
intercept: 31.697

RMSD: 0.164

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31G(d,p)
(giao, gas phase)

slope: -1.0301
intercept: 31.883

RMSD: 0.165

B3LYP/6-31G(d)
(gas phase)

BMK/aug-cc-pVDZ
(csgt, scrf)

slope: -1.0427
intercept: 31.631

RMSD: 0.166

B3LYP/6-31G(d)
(gas phase)

BLYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0332
intercept: 31.507

RMSD: 0.172

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVTZ
(csgt, scrf)

slope: -1.0210
intercept: 31.725

RMSD: 0.173

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: +0.9977
intercept: 0.067

RMSD: 0.173

B3LYP/6-31G(d)
(gas phase)

VSXC/aug-cc-pVDZ
(csgt, gas-phase)

slope: -0.9958
intercept: 32.296

RMSD: 0.177

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -1.0088
intercept: 31.545

RMSD: 0.188

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVTZ
(csgt, gas phase)

slope: -1.0088
intercept: 31.545

RMSD: 0.200

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVDZ
(csgt, scrf)

slope: -0.8278
intercept: 30.215

RMSD: 0.385

B3LYP/6-31G(d)
(gas phase)

WP04/6-31++G(d,p)
(csgt, scrf)

slope: -0.8675
intercept: 30.965

RMSD: 0.422

B3LYP/6-31G(d)
(gas phase)

WP04/cc-pVDZ
(csgt, gas phase)

slope: -0.8967
intercept: 30.664

RMSD: 0.435

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVDZ
(csgt, scrf)

slope: -0.8429
intercept: 29.902

RMSD: 0.452

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31++G(d,p)
(csgt, scrf)

slope: -0.8001
intercept: 30.255

RMSD: 0.473

B3LYP/6-31G(d)
(gas phase)

WP04/6-31++G(d,p)
(csgt, gas phase)

slope: -0.8739
intercept: 30.697

RMSD: 0.483

B3LYP/6-31G(d)
(gas phase)

B3LYP/cc-pVDZ
(csgt, gas phase)

slope: -0.7940
intercept: 29.763

RMSD: 0.504

B3LYP/6-31G(d)
(gas phase)

VSXC/6-31++G(d,p)
(csgt, scrf)

slope: -0.9126
intercept: 31.056

RMSD: 0.506

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-311G(d,p)
(csgt, gas phase)

slope: -0.8159
intercept: 29.938

RMSD: 0.526

B3LYP/6-31G(d)
(gas phase)

B3LYP/6-31++G(d,p)
(csgt, gas phase)

slope: -0.7676
intercept: 29.800

RMSD: 0.533

B3LYP/6-31G(d)
(gas phase)

VSXC/6-31++G(d,p)
(csgt, gas phase)

slope: -0.6582
intercept: 29.680

RMSD: 0.570

*G03 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.

SCRF refers to PCM implicit solvent model with chloroform.
G03 keyword: scrf(solvent=chloroform)

WP04 is invoked using an iop statement and the BLYP functional in G03.
G03 keywords: BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).




Table #3a
Nuclei: 1H
Source: Konstantinov & BroadbeltBro11a
Databases: See source reference
Computational Methods: 33 Gas-Phase and Toluene Model DFT methods in G09G09a utilizing the GIAO NMR method.


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

1H

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -1.01
intercept: 31.97

RMSD: 0.23
R2: 0.9911

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.01
intercept: 31.95

RMSD: 0.26
R2: 0.9892

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d,p)
(giao, gas phase)

slope: -1.03
intercept: 31.54

RMSD: 0.25
R2: 0.9900

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d,p)
(giao, scrf)

slope: -1.04
intercept: 31.53

RMSD: 0.26
R2: 0.9885

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31+G(d,p)
(giao, gas phase)

slope: -1.05
intercept: 31.47

RMSD: 0.26
R2: 0.9887

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31+G(d,p)
(giao, scrf)

slope: -1.05
intercept: 31.43

RMSD: 0.28
R2: 0.9870

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31++G(d,p)
(giao, gas phase)

slope: -1.04
intercept: 31.45

RMSD: 0.27
R2: 0.9884

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31++G(d,p)
(giao, scrf)

slope: -1.06
intercept: 31.44

RMSD: 0.28
R2: 0.9872

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311G(d)
(giao, gas phase)

slope: -1.02
intercept: 31.96

RMSD: 0.21
R2: 0.9925

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311G(d)
(giao, scrf)

slope: -1.03
intercept: 31.94

RMSD: 0.23
R2: 0.9909

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311G(d,p)
(giao, gas phase)

slope: -1.05
intercept: 31.73

RMSD: 0.22
R2: 0.9917

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311G(d,p)
(giao, scrf)

slope: -1.05
intercept: 31.71

RMSD: 0.25
R2: 0.9900

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(d,p)
(giao, gas phase)

slope: -1.05
intercept: 31.70

RMSD: 0.25
R2: 0.9898

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(d,p)
(giao, scrf)

slope: -1.06
intercept: 31.67

RMSD: 0.27
R2: 0.9879

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311++G(d,p)
(giao, gas phase)

slope: -1.05
intercept: 31.69

RMSD: 0.25
R2: 0.9896

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311++G(d,p)
(giao, scrf)

slope: -1.06
intercept: 31.67

RMSD: 0.28
R2: 0.9876

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.07
intercept: 31.66

RMSD: 0.28
R2: 0.9871

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.08
intercept: 31.64

RMSD: 0.30
R2: 0.9851

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -1.03
intercept: 31.40

RMSD: 0.23
R2: 0.9910

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.03
intercept: 31.38

RMSD: 0.25
R2: 0.9894

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.07
intercept: 31.43

RMSD: 0.28
R2: 0.9870

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.08
intercept: 31.41

RMSD: 0.30
R2: 0.9858

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-PVTZ
(giao, gas phase)

slope: -1.06
intercept: 31.41

RMSD: 0.27
R2: 0.9878

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-PVTZ
(giao, scrf)

slope: -1.07
intercept: 31.39

RMSD: 0.29
R2: 0.9859

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-PVTZ
(giao, gas phase)

slope: -1.07
intercept: 31.38

RMSD: 0.29
R2: 0.9860

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-PVTZ
(giao, scrf)

slope: -1.07
intercept: 31.36

RMSD: 0.31
R2: -0.9840

B3LYP/6-31+G(d,p)
(gas phase)

M06L/6-311G(d)
(giao, gas phase)

slope: -1.00
intercept: 32.16

RMSD: 0.26
R2: 0.9893

B3LYP/6-31+G(d,p)
(gas phase)

OPBE/6-311G(d)
(giao, gas phase)

slope: -1.02
intercept: 31.77

RMSD: 0.23
R2: 0.9912

B3LYP/6-31+G(d,p)
(gas phase)

VSXC/6-311G(d)
(giao, gas phase)

slope: -0.99
intercept: 31.76

RMSD: 0.26
R2: 0.9893

B3LYP/6-31+G(d,p)
(gas phase)

M06/6-311G(d)
(giao, gas phase)

slope: -1.04
intercept: 32.22

RMSD: 0.22
R2: 0.9918

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.08
intercept: 31.98

RMSD: 0.21
R2: 0.9926

B3LYP/6-31+G(d,p)
(gas phase)

WP04/6-311G(d)
(giao, gas phase)

slope: -0.99
intercept: 32.21

RMSD: 0.23
R2: 0.9912

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.08
intercept: 32.00

RMSD: 0.22
R2: 0.9920

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to PCM implicit solvent model with Toluene and default radii.
G09 keyword: scrf(solvent=toluene)

WP04 is invoked using an iop statement and the BLYP functional in G09.
G09 keywords: BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).




Table #3b
Nuclei: 13C
Source: Konstantinov & BroadbeltBro11a
Databases: See source reference
Computational Methods: 20 Gas-Phase DFT methods in G09G09a utilizing the GIAO NMR method.


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

13C

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.93
intercept: 186.79

RMSD: 3.96
R2: 0.9955

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d,p)
(giao, gas phase)

slope: -0.94
intercept: 188.57

RMSD: 4.04
R2: 0.9953

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31+G(d,p)
(giao, gas phase)

slope: -0.95
intercept: 189.00

RMSD: 4.23
R2: 0.9948

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31++G(d,p)
(giao, gas phase)

slope: -0.95
intercept: 188.63

RMSD: 4.23
R2: 0.9948

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311G(d)
(giao, gas phase)

slope: -1.02
intercept: 180.71

RMSD: 4.06
R2: 0.9952

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311G(d,p)
(giao, gas phase)

slope: -1.02
intercept: 180.51

RMSD: 4.11
R2: 0.9951

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(d,p)
(giao, gas phase)

slope: -1.02
intercept: 180.62

RMSD: 4.08
R2: 0.9952

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311++G(d,p)
(giao, gas phase)

slope: -1.03
intercept: 180.62

RMSD: 4.12
R2: 0.9951

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.03
intercept: 180.09

RMSD: 4.32
R2: 0.9946

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.97
intercept: 189.61

RMSD: 4.81
R2: 0.9933

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -0.99
intercept: 189.19

RMSD: 4.76
R2: 0.9935

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-PVTZ
(giao, gas phase)

slope: -1.03
intercept: 180.43

RMSD: 4.33
R2: 0.9946

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-PVTZ
(giao, gas phase)

slope: -1.03
intercept: 180.75

RMSD: 4.38
R2: 0.9945

B3LYP/6-31+G(d,p)
(gas phase)

M06L/6-31G(d)
(giao, gas phase)

slope: -0.86
intercept: 184.36

RMSD: 5.79
R2: 0.9903

B3LYP/6-31+G(d,p)
(gas phase)

OPBE/6-31G(d)
(giao, gas phase)

slope: -0.90
intercept: 189.55

RMSD: 4.97
R2: 0.9929

B3LYP/6-31+G(d,p)
(gas phase)

VSXC/6-31G(d)
(giao, gas phase)

slope: -0.86
intercept: 186.87

RMSD: 5.61
R2: 0.9909

B3LYP/6-31+G(d,p)
(gas phase)

M06/6-31G(d)
(giao, gas phase)

slope: -0.96
intercept: 183.90

RMSD: 4.16
R2: 0.9950

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.04
intercept: 194.56

RMSD: 3.29
R2: 0.9969

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.90
intercept: 192.49

RMSD: 2.41
R2: 0.9983

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.25
intercept: 187.69

RMSD: 3.36
R2: 0.9967

*G09 keyword is nmr=giao (default NMR method).

WC04 is invoked using an iop statement and the BLYP functional in G09.
G09 keywords: BLYP/BasisSet and iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #4
Nuclei: 1H and 13C
Source: Dračínský et al.Dra12a
Databases: See source reference
Computational Methods: B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) Gas-Phase


Methods

Scaling Factors#

Performance

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31G(d,p)
(gas phase)

B3LYP/6-31++G(d,p)
(giao, gas phase)

slope: 0.933
intercept: 0.209

slope: 1.042
intercept: -4.756

R2: 0.994

R2: 0.998

*Gaussian keyword is nmr=giao (default NMR method).

#Corrected chemical shifts using these parameters are calculated as: δ(corrected) = slope x δ(computed) + intercept.




Table #5 - Acetone
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9911
intercept: 32.1826

slope: -1.0097
intercept: 181.8874

RMSD: 0.1791
R2: 0.9955
StDev: 0.1812

RMSD: 2.1381
R2: 0.9988
StDev: 2.1594

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0037
intercept: 32.1315

slope: -1.0291
intercept: 182.7599

RMSD: 0.1365
R2: 0.9975
StDev: 0.1381

RMSD: 2.1076
R2: 0.9988
StDev: 2.1286

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0383
intercept: 31.8853

slope: -1.0285
intercept: 181.4420

RMSD: 0.1348
R2: 0.9977
StDev: 0.1363

RMSD: 2.0009
R2: 0.9990
StDev: 2.0208

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0482
intercept: 31.8242

slope: -1.0501
intercept: 182.3345

RMSD: 0.0975
R2: 0.9988
StDev: 0.0986

RMSD: 2.3645
R2: 0.9986
StDev: 2.3880

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.9970
intercept: 31.6136

slope: -0.9642
intercept: 191.1863

RMSD: 0.1716
R2: 0.9959
StDev: 0.1736

RMSD: 2.2303
R2: 0.9985
StDev: 2.2525

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0061
intercept: 31.5628

slope: -0.9805
intercept: 191.9602

RMSD: 0.1342
R2: 0.9975
StDev: 0.1358

RMSD: 2.0799
R2: 0.9988
StDev: 2.1006

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0376
intercept: 31.6459

slope: -0.9846
intercept: 190.7160

RMSD: 0.1364
R2: 0.9976
StDev: 0.1380

RMSD: 2.1580
R2: 0.9987
StDev: 2.1794

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0477
intercept: 31.5900

slope: -1.0042
intercept: 191.5564

RMSD: 0.0970
R2: 0.9988
StDev: 0.0981

RMSD: 2.7100
R2: 0.9980
StDev: 2.7370

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0478
intercept: 32.2360

slope: -1.0321
intercept: 195.4043

RMSD: 0.1961
R2: 0.9952
StDev: 0.1983

RMSD: 2.7805
R2: 0.9980
StDev: 2.8082

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0603
intercept: 32.1771

slope: -1.0520
intercept: 196.3787

RMSD: 0.1657
R2: 0.9966
StDev: 0.1676

RMSD: 2.5318
R2: 0.9984
StDev: 2.5570

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0567
intercept: 32.2165

slope: -1.1133
intercept: 188.3131

RMSD: 0.1979
R2: 0.9952
StDev: 0.2002

RMSD: 3.0260
R2: 0.9980
StDev: 3.0561

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0707
intercept: 32.1590

slope: -1.1356
intercept: 189.2757

RMSD: 0.1686
R2: 0.9966
StDev: 0.1705

RMSD: 2.7300
R2: 0.9984
StDev: 2.7572

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0528
intercept: 31.8243

slope: -1.0276
intercept: 186.0284

RMSD: 0.1386
R2: 0.9976
StDev: 0.1401

RMSD: 1.7022
R2: 0.9992
StDev: 1.7191

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0639
intercept: 31.7613

slope: -1.0491
intercept: 186.9337

RMSD: 0.1113
R2: 0.9985
StDev: 0.1125

RMSD: 2.1095
R2: 0.9989
StDev: 2.1305

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0552
intercept: 31.7771

slope: -1.0278
intercept: 186.8616

RMSD: 0.1413
R2: 0.9975
StDev: 0.1429

RMSD: 1.7475
R2: 0.9992
StDev: 1.7649

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0662
intercept: 31.7141

slope: -1.0494
intercept: 187.7690

RMSD: 0.1150
R2: 0.9984
StDev: 0.1163

RMSD: 2.1477
R2: 0.9988
StDev: 2.1691

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.9925
intercept: 33.3081

slope: -0.9017
intercept: 193.2898

RMSD: 0.1990
R2: 0.9945
StDev: 0.2012

RMSD: 2.0333
R2: 0.9986
StDev: 2.0535

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0025
intercept: 33.2708

slope: -0.9170
intercept: 194.0235

RMSD: 0.1630
R2: 0.9964
StDev: 0.1648

RMSD: 2.2756
R2: 0.9983
StDev: 2.2982

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0080
intercept: 31.8808

slope: -0.9679
intercept: 184.1452

RMSD: 0.1098
R2: 0.9984
StDev: 0.1110

RMSD: 2.3985
R2: 0.9983
StDev: 2.4224

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0190
intercept: 31.8206

slope: -0.9867
intercept: 184.9374

RMSD: 0.0762
R2: 0.9992
StDev: 0.0770

RMSD: 3.0083
R2: 0.9974
StDev: 3.0383

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=acetone).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Acetonitrile
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9931
intercept: 32.1877

slope: -1.0052
intercept: 181.7801

RMSD: 0.1574
R2: 0.9965
StDev: 0.1591

RMSD: 2.3221
R2: 0.9985
StDev: 2.3443

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0066
intercept: 32.1388

slope: -1.0253
intercept: 182.7050

RMSD: 0.1136
R2: 0.9982
StDev: 0.1149

RMSD: 2.1644
R2: 0.9988
StDev: 2.1852

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0406
intercept: 31.8934

slope: -1.0239
intercept: 181.3379

RMSD: 0.1129
R2: 0.9984
StDev: 0.1141

RMSD: 2.1801
R2: 0.9987
StDev: 2.2010

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0513
intercept: 31.8335

slope: -1.0464
intercept: 182.2953

RMSD: 0.0769
R2: 0.9993
StDev: 0.0777

RMSD: 2.3751
R2: 0.9986
StDev: 2.3979

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.9997
intercept: 31.6242

slope: -0.9597
intercept: 191.0576

RMSD: 0.1483
R2: 0.9969
StDev: 0.1499

RMSD: 2.3600
R2: 0.9983
StDev: 2.3826

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0096
intercept: 31.5759

slope: -0.9766
intercept: 191.8684

RMSD: 0.1120
R2: 0.9983
StDev: 0.1132

RMSD: 2.1091
R2: 0.9987
StDev: 2.1292

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0401
intercept: 31.6561

slope: -0.9802
intercept: 190.6051

RMSD: 0.1190
R2: 0.9982
StDev: 0.1203

RMSD: 2.2598
R2: 0.9985
StDev: 2.2815

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0511
intercept: 31.6018

slope: -1.0006
intercept: 191.5040

RMSD: 0.0812
R2: 0.9992
StDev: 0.0821

RMSD: 2.6762
R2: 0.9980
StDev: 2.7019

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0504
intercept: 32.2461

slope: -1.0279
intercept: 195.3743

RMSD: 0.1696
R2: 0.9964
StDev: 0.1714

RMSD: 2.8273
R2: 0.9979
StDev: 2.8544

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0639
intercept: 32.1897

slope: -1.0485
intercept: 196.3964

RMSD: 0.1425
R2: 0.9975
StDev: 0.1440

RMSD: 2.4700
R2: 0.9985
StDev: 2.4936

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0593
intercept: 32.2264

slope: -1.1092
intercept: 188.3392

RMSD: 0.1706
R2: 0.9964
StDev: 0.1724

RMSD: 3.1172
R2: 0.9978
StDev: 3.1470

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0744
intercept: 32.1714

slope: -1.1324
intercept: 189.3611

RMSD: 0.1431
R2: 0.9975
StDev: 0.1446

RMSD: 2.7083
R2: 0.9984
StDev: 2.7342

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0552
intercept: 31.8334

slope: -1.0232
intercept: 185.9688

RMSD: 0.1124
R2: 0.9984
StDev: 0.1136

RMSD: 1.8790
R2: 0.9991
StDev: 1.8970

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0672
intercept: 31.7719

slope: -1.0457
intercept: 186.9392

RMSD: 0.0879
R2: 0.9991
StDev: 0.0889

RMSD: 2.1002
R2: 0.9989
StDev: 2.1203

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0576
intercept: 31.7859

slope: -1.0235
intercept: 186.8051

RMSD: 0.1148
R2: 0.9984
StDev: 0.1160

RMSD: 1.9217
R2: 0.9990
StDev: 1.9401

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0695
intercept: 31.7244

slope: -1.0460
intercept: 187.7780

RMSD: 0.0913
R2: 0.9990
StDev: 0.0922

RMSD: 2.1405
R2: 0.9988
StDev: 2.1610

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.9964
intercept: 33.3293

slope: -0.8986
intercept: 193.3525

RMSD: 0.1849
R2: 0.9952
StDev: 0.1869

RMSD: 2.0895
R2: 0.9985
StDev: 2.1095

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0071
intercept: 33.2938

slope: -0.9144
intercept: 194.1110

RMSD: 0.1542
R2: 0.9967
StDev: 0.1559

RMSD: 2.2393
R2: 0.9983
StDev: 2.2608

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0106
intercept: 31.8923

slope: -0.9630
intercept: 183.9611

RMSD: 0.0952
R2: 0.9988
StDev: 0.0962

RMSD: 2.4513
R2: 0.9982
StDev: 2.4748

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0225
intercept: 31.8339

slope: -0.9827
intercept: 184.8071

RMSD: 0.0699
R2: 0.9993
StDev: 0.0706

RMSD: 2.9440
R2: 0.9975
StDev: 2.9722

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=acetonitrile).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Benzene
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9788
intercept: 31.8037

slope: -1.0105
intercept: 181.4100

RMSD: 0.2312
R2: 0.9924
StDev: 0.2337

RMSD: 2.2367
R2: 0.9986
StDev: 2.2581

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -0.9834
intercept: 31.7744

slope: -1.0198
intercept: 181.8367

RMSD: 0.2444
R2: 0.9916
StDev: 0.2470

RMSD: 2.1597
R2: 0.9987
StDev: 2.1804

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0245
intercept: 31.4864

slope: -1.0293
intercept: 180.9592

RMSD: 0.2471
R2: 0.9921
StDev: 0.2498

RMSD: 2.1188
R2: 0.9988
StDev: 2.1390

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0279
intercept: 31.4531

slope: -1.0396
intercept: 181.4016

RMSD: 0.2649
R2: 0.9910
StDev: 0.2678

RMSD: 2.1816
R2: 0.9988
StDev: 2.2025

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.9852
intercept: 31.2375

slope: -0.9647
intercept: 190.7000

RMSD: 0.2271
R2: 0.9928
StDev: 0.2296

RMSD: 2.3550
R2: 0.9983
StDev: 2.3776

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -0.9883
intercept: 31.2091

slope: -0.9725
intercept: 191.0781

RMSD: 0.2424
R2: 0.9919
StDev: 0.2450

RMSD: 2.2421
R2: 0.9985
StDev: 2.2635

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0240
intercept: 31.2490

slope: -0.9853
intercept: 190.2431

RMSD: 0.2520
R2: 0.9918
StDev: 0.2548

RMSD: 2.1959
R2: 0.9986
StDev: 2.2169

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0275
intercept: 31.2185

slope: -0.9947
intercept: 190.6595

RMSD: 0.2673
R2: 0.9909
StDev: 0.2702

RMSD: 2.3762
R2: 0.9984
StDev: 2.3989

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0351
intercept: 31.8391

slope: -1.0332
intercept: 194.9844

RMSD: 0.2534
R2: 0.9919
StDev: 0.2561

RMSD: 2.9238
R2: 0.9978
StDev: 2.9518

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0395
intercept: 31.8055

slope: -1.0428
intercept: 195.4601

RMSD: 0.2726
R2: 0.9907
StDev: 0.2755

RMSD: 2.7654
R2: 0.9980
StDev: 2.7919

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0439
intercept: 31.8161

slope: -1.1149
intercept: 187.9232

RMSD: 0.2541
R2: 0.9920
StDev: 0.2569

RMSD: 3.1515
R2: 0.9978
StDev: 3.1817

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0490
intercept: 31.7831

slope: -1.1257
intercept: 188.3944

RMSD: 0.2720
R2: 0.9909
StDev: 0.2749

RMSD: 2.9632
R2: 0.9981
StDev: 2.9915

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0389
intercept: 31.4207

slope: -1.0286
intercept: 185.5899

RMSD: 0.2492
R2: 0.9922
StDev: 0.2519

RMSD: 1.8188
R2: 0.9991
StDev: 1.8362

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0428
intercept: 31.3863

slope: -1.0389
intercept: 186.0378

RMSD: 0.2694
R2: 0.9910
StDev: 0.2723

RMSD: 1.8960
R2: 0.9991
StDev: 1.9141

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0413
intercept: 31.3725

slope: -1.0289
intercept: 186.4254

RMSD: 0.2496
R2: 0.9922
StDev: 0.2523

RMSD: 1.8786
R2: 0.9991
StDev: 1.8966

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0451
intercept: 31.3381

slope: -1.0392
intercept: 186.8742

RMSD: 0.2697
R2: 0.9910
StDev: 0.2726

RMSD: 1.9554
R2: 0.9990
StDev: 1.9741

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.9821
intercept: 32.9438

slope: -0.9034
intercept: 193.0266

RMSD: 0.2520
R2: 0.9911
StDev: 0.2547

RMSD: 1.9197
R2: 0.9987
StDev: 1.9381

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -0.9855
intercept: 32.9207

slope: -0.9108
intercept: 193.3872

RMSD: 0.2647
R2: 0.9903
StDev: 0.2676

RMSD: 1.9908
R2: 0.9987
StDev: 2.0098

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -0.9941
intercept: 31.4934

slope: -0.9681
intercept: 183.6090

RMSD: 0.2595
R2: 0.9908
StDev: 0.2624

RMSD: 2.3363
R2: 0.9984
StDev: 2.3587

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -0.9979
intercept: 31.4604

slope: -0.9772
intercept: 184.0027

RMSD: 0.2783
R2: 0.9895
StDev: 0.2813

RMSD: 2.5666
R2: 0.9981
StDev: 2.5912

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=benzene).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Chloroform
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -1.0009
intercept: 32.2666

slope: -1.0074
intercept: 181.4540

RMSD: 0.1785
R2: 0.9955
StDev: 0.1804

RMSD: 2.5071
R2: 0.9983
StDev: 2.5311

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0103
intercept: 32.2306

slope: -1.0222
intercept: 182.1337

RMSD: 0.1517
R2: 0.9968
StDev: 0.1534

RMSD: 2.2700
R2: 0.9986
StDev: 2.2917

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0492
intercept: 31.9775

slope: -1.0262
intercept: 181.0114

RMSD: 0.1248
R2: 0.9980
StDev: 0.1262

RMSD: 2.2837
R2: 0.9986
StDev: 2.3055

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0565
intercept: 31.9340

slope: -1.0427
intercept: 181.7173

RMSD: 0.1010
R2: 0.9987
StDev: 0.1021

RMSD: 2.2242
R2: 0.9987
StDev: 2.2454

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -1.0076
intercept: 31.7037

slope: -0.9618
intercept: 190.7467

RMSD: 0.1700
R2: 0.9960
StDev: 0.1718

RMSD: 2.5214
R2: 0.9981
StDev: 2.5455

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0143
intercept: 31.6679

slope: -0.9742
intercept: 191.3459

RMSD: 0.1481
R2: 0.9970
StDev: 0.1497

RMSD: 2.2395
R2: 0.9985
StDev: 2.2609

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0488
intercept: 31.7405

slope: -0.9825
intercept: 190.3004

RMSD: 0.1278
R2: 0.9979
StDev: 0.1291

RMSD: 2.2114
R2: 0.9986
StDev: 2.2326

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0562
intercept: 31.7009

slope: -0.9974
intercept: 190.9642

RMSD: 0.1030
R2: 0.9987
StDev: 0.1041

RMSD: 2.3573
R2: 0.9985
StDev: 2.3799

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0585
intercept: 32.3283

slope: -1.0302
intercept: 195.0388

RMSD: 0.2024
R2: 0.9948
StDev: 0.2045

RMSD: 3.0172
R2: 0.9976
StDev: 3.0461

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0677
intercept: 32.2866

slope: -1.0453
intercept: 195.7931

RMSD: 0.1854
R2: 0.9957
StDev: 0.1875

RMSD: 2.6527
R2: 0.9982
StDev: 2.6781

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0674
intercept: 32.3095

slope: -1.1115
intercept: 187.9681

RMSD: 0.2023
R2: 0.9949
StDev: 0.2045

RMSD: 3.4397
R2: 0.9973
StDev: 3.4726

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0778
intercept: 32.2689

slope: -1.1285
intercept: 188.7195

RMSD: 0.1851
R2: 0.9958
StDev: 0.1871

RMSD: 3.0426
R2: 0.9980
StDev: 3.0717

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0637
intercept: 31.9180

slope: -1.0255
intercept: 185.6419

RMSD: 0.1342
R2: 0.9977
StDev: 0.1356

RMSD: 2.0108
R2: 0.9989
StDev: 2.0300

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0719
intercept: 31.8733

slope: -1.0420
intercept: 186.3567

RMSD: 0.1183
R2: 0.9983
StDev: 0.1196

RMSD: 1.9498
R2: 0.9990
StDev: 1.9685

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0661
intercept: 31.8706

slope: -1.0258
intercept: 186.4772

RMSD: 0.1372
R2: 0.9976
StDev: 0.1387

RMSD: 2.0676
R2: 0.9989
StDev: 2.0874

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0742
intercept: 31.8259

slope: -1.0423
intercept: 187.1937

RMSD: 0.1220
R2: 0.9982
StDev: 0.1234

RMSD: 2.0120
R2: 0.9990
StDev: 2.0312

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -1.0043
intercept: 33.4085

slope: -0.9007
intercept: 193.0729

RMSD: 0.2028
R2: 0.9942
StDev: 0.2050

RMSD: 2.0514
R2: 0.9986
StDev: 2.0710

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0116
intercept: 33.3817

slope: -0.9124
intercept: 193.6390

RMSD: 0.1823
R2: 0.9954
StDev: 0.1843

RMSD: 2.0505
R2: 0.9986
StDev: 2.0701

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0189
intercept: 31.9741

slope: -0.9654
intercept: 183.6722

RMSD: 0.1063
R2: 0.9985
StDev: 0.1074

RMSD: 2.2324
R2: 0.9985
StDev: 2.2538

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0271
intercept: 31.9316

slope: -0.9798
intercept: 184.2989

RMSD: 0.0882
R2: 0.9990
StDev: 0.0892

RMSD: 2.4722
R2: 0.9982
StDev: 2.4959

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=chloroform).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Dichloromethane
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9984
intercept: 32.2269

slope: -1.0084
intercept: 181.7141

RMSD: 0.1622
R2: 0.9963
StDev: 0.1639

RMSD: 2.4085
R2: 0.9984
StDev: 2.4315

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0098
intercept: 32.1840

slope: -1.0260
intercept: 182.5221

RMSD: 0.1290
R2: 0.9977
StDev: 0.1304

RMSD: 2.2071
R2: 0.9987
StDev: 2.2282

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0463
intercept: 31.9351

slope: -1.0272
intercept: 181.2747

RMSD: 0.1101
R2: 0.9984
StDev: 0.1113

RMSD: 2.2014
R2: 0.9987
StDev: 2.2225

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0553
intercept: 31.8830

slope: -1.0469
intercept: 182.1130

RMSD: 0.0820
R2: 0.9991
StDev: 0.0829

RMSD: 2.2586
R2: 0.9987
StDev: 2.2802

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -1.0050
intercept: 31.6636

slope: -0.9628
intercept: 190.9933

RMSD: 0.1532
R2: 0.9967
StDev: 0.1549

RMSD: 2.4587
R2: 0.9982
StDev: 2.4823

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0133
intercept: 31.6211

slope: -0.9775
intercept: 191.7037

RMSD: 0.1265
R2: 0.9978
StDev: 0.1279

RMSD: 2.1900
R2: 0.9986
StDev: 2.2109

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0459
intercept: 31.6980

slope: -0.9834
intercept: 190.5503

RMSD: 0.1147
R2: 0.9983
StDev: 0.1159

RMSD: 2.1746
R2: 0.9986
StDev: 2.1954

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0551
intercept: 31.6506

slope: -1.0012
intercept: 191.3379

RMSD: 0.0849
R2: 0.9991
StDev: 0.0859

RMSD: 2.4576
R2: 0.9983
StDev: 2.4811

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0559
intercept: 32.2868

slope: -1.0312
intercept: 195.3013

RMSD: 0.1819
R2: 0.9958
StDev: 0.1838

RMSD: 2.9814
R2: 0.9977
StDev: 3.0099

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0672
intercept: 32.2372

slope: -1.0492
intercept: 196.1960

RMSD: 0.1625
R2: 0.9967
StDev: 0.1643

RMSD: 2.6264
R2: 0.9983
StDev: 2.6516

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0648
intercept: 32.2675

slope: -1.1127
intercept: 188.2562

RMSD: 0.1823
R2: 0.9959
StDev: 0.1843

RMSD: 3.3377
R2: 0.9975
StDev: 3.3696

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0775
intercept: 32.2192

slope: -1.1329
intercept: 189.1492

RMSD: 0.1624
R2: 0.9968
StDev: 0.1642

RMSD: 2.9405
R2: 0.9981
StDev: 2.9686

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0609
intercept: 31.8753

slope: -1.0266
intercept: 185.9045

RMSD: 0.1160
R2: 0.9983
StDev: 0.1173

RMSD: 1.9277
R2: 0.9990
StDev: 1.9461

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0710
intercept: 31.8217

slope: -1.0462
intercept: 186.7538

RMSD: 0.0989
R2: 0.9988
StDev: 0.1000

RMSD: 1.9966
R2: 0.9990
StDev: 2.0157

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0633
intercept: 31.8278

slope: -1.0268
intercept: 186.7401

RMSD: 0.1189
R2: 0.9982
StDev: 0.1202

RMSD: 1.9826
R2: 0.9990
StDev: 2.0016

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0733
intercept: 31.7742

slope: -1.0465
intercept: 187.5915

RMSD: 0.1025
R2: 0.9987
StDev: 0.1036

RMSD: 2.0529
R2: 0.9989
StDev: 2.0725

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -1.0018
intercept: 33.3686

slope: -0.9016
intercept: 193.3012

RMSD: 0.1892
R2: 0.9950
StDev: 0.1912

RMSD: 2.0317
R2: 0.9986
StDev: 2.0511

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0107
intercept: 33.3370

slope: -0.9154
intercept: 193.9689

RMSD: 0.1651
R2: 0.9962
StDev: 0.1669

RMSD: 2.1084
R2: 0.9985
StDev: 2.1286

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0161
intercept: 31.9327

slope: -0.9663
intercept: 183.9146

RMSD: 0.0932
R2: 0.9988
StDev: 0.0942

RMSD: 2.2528
R2: 0.9985
StDev: 2.2743

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0261
intercept: 31.8818

slope: -0.9835
intercept: 184.6570

RMSD: 0.0743
R2: 0.9993
StDev: 0.0751

RMSD: 2.6308
R2: 0.9980
StDev: 2.6560

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=dichloromethane).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Dimethylsulfoxide
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9839
intercept: 32.1398

slope: -1.0085
intercept: 181.1011

RMSD: 0.1861
R2: 0.9951
StDev: 0.1881

RMSD: 2.4735
R2: 0.9983
StDev: 2.4972

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -0.9978
intercept: 32.0909

slope: -1.0290
intercept: 182.0245

RMSD: 0.1392
R2: 0.9973
StDev: 0.1407

RMSD: 2.2907
R2: 0.9986
StDev: 2.3126

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0311
intercept: 31.8437

slope: -1.0273
intercept: 180.6483

RMSD: 0.1471
R2: 0.9972
StDev: 0.1487

RMSD: 2.3105
R2: 0.9986
StDev: 2.3326

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0422
intercept: 31.7838

slope: -1.0502
intercept: 181.6032

RMSD: 0.1069
R2: 0.9986
StDev: 0.1081

RMSD: 2.4599
R2: 0.9985
StDev: 2.4835

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.9906
intercept: 31.5765

slope: -0.9628
intercept: 190.4076

RMSD: 0.1737
R2: 0.9958
StDev: 0.1755

RMSD: 2.5236
R2: 0.9981
StDev: 2.5478

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0008
intercept: 31.5284

slope: -0.9800
intercept: 191.2173

RMSD: 0.1316
R2: 0.9976
StDev: 0.1330

RMSD: 2.2624
R2: 0.9985
StDev: 2.2840

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0307
intercept: 31.6068

slope: -0.9834
intercept: 189.9429

RMSD: 0.1490
R2: 0.9971
StDev: 0.1506

RMSD: 2.4089
R2: 0.9983
StDev: 2.4319

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0420
intercept: 31.5524

slope: -1.0041
intercept: 190.8399

RMSD: 0.1069
R2: 0.9986
StDev: 0.1080

RMSD: 2.7789
R2: 0.9979
StDev: 2.8055

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0410
intercept: 32.1964

slope: -1.0314
intercept: 194.6879

RMSD: 0.1913
R2: 0.9954
StDev: 0.1934

RMSD: 2.8433
R2: 0.9979
StDev: 2.8706

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0547
intercept: 32.1400

slope: -1.0523
intercept: 195.7088

RMSD: 0.1555
R2: 0.9970
StDev: 0.1572

RMSD: 2.4531
R2: 0.9985
StDev: 2.4766

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0497
intercept: 32.1760

slope: -1.1129
intercept: 187.5988

RMSD: 0.1953
R2: 0.9953
StDev: 0.1974

RMSD: 3.1296
R2: 0.9978
StDev: 3.1596

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0651
intercept: 32.1208

slope: -1.1365
intercept: 188.6184

RMSD: 0.1603
R2: 0.9969
StDev: 0.1620

RMSD: 2.6789
R2: 0.9985
StDev: 2.7045

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0457
intercept: 31.7833

slope: -1.0267
intercept: 185.2853

RMSD: 0.1444
R2: 0.9974
StDev: 0.1460

RMSD: 1.9076
R2: 0.9990
StDev: 1.9258

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0580
intercept: 31.7217

slope: -1.0496
intercept: 186.2534

RMSD: 0.1117
R2: 0.9985
StDev: 0.1130

RMSD: 2.0814
R2: 0.9989
StDev: 2.1013

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0480
intercept: 31.7357

slope: -1.0270
intercept: 186.1213

RMSD: 0.1472
R2: 0.9973
StDev: 0.1487

RMSD: 1.9514
R2: 0.9990
StDev: 1.9701

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0602
intercept: 31.6739

slope: -1.0499
intercept: 187.0919

RMSD: 0.1154
R2: 0.9984
StDev: 0.1167

RMSD: 2.1237
R2: 0.9989
StDev: 2.1441

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.9875
intercept: 33.2824

slope: -0.9017
intercept: 192.7573

RMSD: 0.2001
R2: 0.9944
StDev: 0.2023

RMSD: 2.0180
R2: 0.9986
StDev: 2.0373

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -0.9985
intercept: 33.2472

slope: - 0.9177
intercept: 193.5148

RMSD: 0.1621
R2: 0.9964
StDev: 0.1639

RMSD: 2.1403
R2: 0.9985
StDev: 2.1608

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0017
intercept: 31.8452

slope: -0.9662
intercept: 183.3115

RMSD: 0.1166
R2: 0.9981
StDev: 0.1179

RMSD: 2.5706
R2: 0.9980
StDev: 2.5952

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0138
intercept: 31.7867

slope: -0.9862
intercept: 184.1552

RMSD: 0.0789
R2: 0.9992
StDev: 0.0797

RMSD: 3.0255
R2: 0.9974
StDev: 3.0545

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=dimethylsulfoxide).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Methanol
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -1.0003
intercept: 32.2549

slope: -0.9995
intercept: 181.4425

RMSD: 0.1998
R2: 0.9944
StDev: 0.2019

RMSD: 2.5431
R2: 0.9982
StDev: 2.5675

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0141
intercept: 32.2082

slope: -1.0196
intercept: 182.3672

RMSD: 0.1583
R2: 0.9965
StDev: 0.1600

RMSD: 2.2196
R2: 0.9987
StDev: 2.2408

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0485
intercept: 31.9650

slope: -1.0182
intercept: 181.0002

RMSD: 0.1593
R2: 0.9967
StDev: 0.1610

RMSD: 2.3137
R2: 0.9986
StDev: 2.3358

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0595
intercept: 31.9072

slope: -1.0406
intercept: 181.9592

RMSD: 0.1240
R2: 0.9981
StDev: 0.1253

RMSD: 2.2682
R2: 0.9987
StDev: 2.2899

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -1.0069
intercept: 31.6917

slope: -0.9543
intercept: 190.7382

RMSD: 0.1945
R2: 0.9947
StDev: 0.1966

RMSD: 2.5154
R2: 0.9981
StDev: 2.5395

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0171
intercept: 31.6453

slope: -0.9711
intercept: 191.5500

RMSD: 0.1592
R2: 0.9965
StDev: 0.1609

RMSD: 2.1066
R2: 0.9987
StDev: 2.1268

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0481
intercept: 31.7281

slope: -0.9748
intercept: 190.2917

RMSD: 0.1604
R2: 0.9967
StDev: 0.1622

RMSD: 2.2064
R2: 0.9986
StDev: 2.2275

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0593
intercept: 31.6757

slope: -0.9951
intercept: 191.1925

RMSD: 0.1243
R2: 0.9980
StDev: 0.1256

RMSD: 2.4288
R2: 0.9984
StDev: 2.4520

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0580
intercept: 32.3166

slope: -1.0221
intercept: 195.0235

RMSD: 0.2189
R2: 0.9940
StDev: 0.2212

RMSD: 3.0975
R2: 0.9975
StDev: 3.1272

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0717
intercept: 32.2626

slope: -1.0425
intercept: 196.0460

RMSD: 0.1887
R2: 0.9956
StDev: 0.1908

RMSD: 2.6022
R2: 0.9983
StDev: 2.6271

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0669
intercept: 32.2975

slope: -1.1027
intercept: 187.9500

RMSD: 0.2203
R2: 0.9940
StDev: 0.2227

RMSD: 3.5417
R2: 0.9972
StDev: 3.5756

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0823
intercept: 32.2448

slope: -1.1258
intercept: 188.9719

RMSD: 0.1910
R2: 0.9956
StDev: 0.1930

RMSD: 3.0216
R2: 0.9980
StDev: 3.0505

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0631
intercept: 31.9056

slope: -1.0175
intercept: 185.6277

RMSD: 0.1641
R2: 0.9966
StDev: 0.1658

RMSD: 2.1070
R2: 0.9988
StDev: 2.1272

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0754
intercept: 31.8463

slope: -1.0399
intercept: 186.5993

RMSD: 0.1372
R2: 0.9977
StDev: 0.1387

RMSD: 2.0632
R2: 0.9989
StDev: 2.0830

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0655
intercept: 31.8583

slope: -1.0178
intercept: 186.4633

RMSD: 0.1662
R2: 0.9966
StDev: 0.1680

RMSD: 2.1551
R2: 0.9988
StDev: 2.1757

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0777
intercept: 31.7989

slope: -1.0402
intercept: 187.4373

RMSD: 0.1400
R2: 0.9976
StDev: 0.1416

RMSD: 2.1167
R2: 0.9989
StDev: 2.1370

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -1.0037
intercept: 33.3966

slope: -0.8936
intercept: 193.0615

RMSD: 0.2231
R2: 0.9930
StDev: 0.2255

RMSD: 2.1055
R2: 0.9985
StDev: 2.1256

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0147
intercept: 33.3631

slope: -0.9094
intercept: 193.8216

RMSD: 0.1895
R2: 0.9951
StDev: 0.1916

RMSD: 2.0857
R2: 0.9986
StDev: 2.1056

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0184
intercept: 31.9625

slope: -0.9578
intercept: 183.6613

RMSD: 0.1379
R2: 0.9974
StDev: 0.1394

RMSD: 2.2675
R2: 0.9985
StDev: 2.2892

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0305
intercept: 31.9062

slope: -0.9774
intercept: 184.5098

RMSD: 0.1077
R2: 0.9985
StDev: 0.1089

RMSD: 2.6025
R2: 0.9981
StDev: 2.6274

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=methanol).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Tetrahydrofuran
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -1.0003
intercept: 32.1834

slope: -1.0122
intercept: 181.6700

RMSD: 0.1504
R2: 0.9968
StDev: 0.1521

RMSD: 2.1091
R2: 0.9988
StDev: 2.1293

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0113
intercept: 32.1414

slope: -1.0290
intercept: 182.4339

RMSD: 0.1158
R2: 0.9981
StDev: 0.1170

RMSD: 2.1408
R2: 0.9988
StDev: 2.1613

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0481
intercept: 31.8884

slope: -1.0309
intercept: 181.2221

RMSD: 0.1083
R2: 0.9985
StDev: 0.1095

RMSD: 2.0205
R2: 0.9989
StDev: 2.0398

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0567
intercept: 31.8377

slope: -1.0497
intercept: 182.0118

RMSD: 0.0827
R2: 0.9991
StDev: 0.0836

RMSD: 2.3792
R2: 0.9986
StDev: 2.4019

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -1.0069
intercept: 31.6195

slope: -0.9663
intercept: 190.9503

RMSD: 0.1447
R2: 0.9971
StDev: 0.1462

RMSD: 2.2101
R2: 0.9985
StDev: 2.2313

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0148
intercept: 31.5781

slope: -0.9804
intercept: 191.6221

RMSD: 0.1169
R2: 0.9981
StDev: 0.1182

RMSD: 2.1377
R2: 0.9987
StDev: 2.1582

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0477
intercept: 31.6513

slope: -0.9869
intercept: 190.4893

RMSD: 0.1128
R2: 0.9984
StDev: 0.1141

RMSD: 2.2091
R2: 0.9986
StDev: 2.2302

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0565
intercept: 31.6051

slope: -1.0039
intercept: 191.2315

RMSD: 0.0857
R2: 0.9991
StDev: 0.0866

RMSD: 2.7113
R2: 0.9980
StDev: 2.7372

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0580
intercept: 32.2410

slope: -1.0350
intercept: 195.2570

RMSD: 0.1682
R2: 0.9964
StDev: 0.1700

RMSD: 2.7210
R2: 0.9981
StDev: 2.7470

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0688
intercept: 32.1925

slope: -1.0522
intercept: 196.1041

RMSD: 0.1481
R2: 0.9973
StDev: 0.1497

RMSD: 2.5683
R2: 0.9983
StDev: 2.5929

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0670
intercept: 32.2212

slope: -1.1169
intercept: 188.2196

RMSD: 0.1693
R2: 0.9964
StDev: 0.1711

RMSD: 2.8975
R2: 0.9981
StDev: 2.9252

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0791
intercept: 32.1739

slope: -1.1363
intercept: 189.0630

RMSD: 0.1489
R2: 0.9973
StDev: 0.1506

RMSD: 2.7037
R2: 0.9984
StDev: 2.7296

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0628
intercept: 31.8281

slope: -1.0303
intercept: 185.8519

RMSD: 0.1115
R2: 0.9984
StDev: 0.1127

RMSD: 1.7190
R2: 0.9992
StDev: 1.7354

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0724
intercept: 31.7759

slope: -1.0490
intercept: 186.6525

RMSD: 0.0958
R2: 0.9989
StDev: 0.0968

RMSD: 2.1261
R2: 0.9989
StDev: 2.1464

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0652
intercept: 31.7806

slope: -1.0306
intercept: 186.6884

RMSD: 0.1140
R2: 0.9984
StDev: 0.1152

RMSD: 1.7607
R2: 0.9992
StDev: 1.7775

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0747
intercept: 31.7284

slope: -1.0493
intercept: 187.4910

RMSD: 0.0989
R2: 0.9988
StDev: 0.0999

RMSD: 2.1610
R2: 0.9988
StDev: 2.1817

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -1.0038
intercept: 33.3252

slope: -0.9047
intercept: 193.2495

RMSD: 0.1764
R2: 0.9956
StDev: 0.1783

RMSD: 1.9859
R2: 0.9987
StDev: 2.0049

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0124
intercept: 33.2942

slope: -0.9180
intercept: 193.8819

RMSD: 0.1512
R2: 0.9968
StDev: 0.1528

RMSD: 2.2437
R2: 0.9983
StDev: 2.2652

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0179
intercept: 31.8873

slope: -0.9695
intercept: 183.8411

RMSD: 0.0927
R2: 0.9988
StDev: 0.0937

RMSD: 2.5070
R2: 0.9981
StDev: 2.5310

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0274
intercept: 31.8377

slope: -0.9859
intercept: 184.5400

RMSD: 0.0770
R2: 0.9992
StDev: 0.0779

RMSD: 3.0450
R2: 0.9973
StDev: 3.0741

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=tetrahydrofuran).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Toluene
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9893
intercept: 31.8423

slope: -1.0122
intercept: 181.4869

RMSD: 0.2103
R2: 0.9938
StDev: 0.2126

RMSD: 2.1649
R2: 0.9987
StDev: 2.1856

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -0.9943
intercept: 31.8121

slope: -1.0219
intercept: 181.9313

RMSD: 0.2235
R2: 0.9930
StDev: 0.2259

RMSD: 2.1111
R2: 0.9988
StDev: 2.1313

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0355
intercept: 31.5266

slope: -1.0310
intercept: 181.0368

RMSD: 0.2266
R2: 0.9934
StDev: 0.2291

RMSD: 2.0562
R2: 0.9989
StDev: 2.0759

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0391
intercept: 31.4923

slope: -1.0418
intercept: 181.4974

RMSD: 0.2451
R2: 0.9923
StDev: 0.2477

RMSD: 2.1592
R2: 0.9988
StDev: 2.1799

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.9959
intercept: 31.2763

slope: -0.9663
intercept: 190.7737

RMSD: 0.2057
R2: 0.9941
StDev: 0.2080

RMSD: 2.2891
R2: 0.9984
StDev: 2.3110

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -0.9992
intercept: 31.2471

slope: -0.9745
intercept: 191.1673

RMSD: 0.2214
R2: 0.9932
StDev: 0.2238

RMSD: 2.1910
R2: 0.9986
StDev: 2.2120

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0350
intercept: 31.2893

slope: -0.9869
intercept: 190.3162

RMSD: 0.2319
R2: 0.9931
StDev: 0.2344

RMSD: 2.1612
R2: 0.9987
StDev: 2.1819

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0388
intercept: 31.2578

slope: -0.9967
intercept: 190.7497

RMSD: 0.2474
R2: 0.9922
StDev: 0.2501

RMSD: 2.3806
R2: 0.9984
StDev: 2.4034

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0464
intercept: 31.8803

slope: -1.0349
intercept: 195.0627

RMSD: 0.2291
R2: 0.9934
StDev: 0.2315

RMSD: 2.8705
R2: 0.9978
StDev: 2.8980

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0511
intercept: 31.8457

slope: -1.0449
intercept: 195.5582

RMSD: 0.2490
R2: 0.9923
StDev: 0.2517

RMSD: 2.7255
R2: 0.9981
StDev: 2.7516

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0552
intercept: 31.8575

slope: -1.1168
intercept: 188.0084

RMSD: 0.2300
R2: 0.9934
StDev: 0.2325

RMSD: 3.0840
R2: 0.9979
StDev: 3.1136

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0608
intercept: 31.8236

slope: -1.1280
intercept: 188.4993

RMSD: 0.2485
R2: 0.9924
StDev: 0.2512

RMSD: 2.9096
R2: 0.9981
StDev: 2.9374

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0501
intercept: 31.4617

slope: -1.0303
intercept: 185.6667

RMSD: 0.2273
R2: 0.9935
StDev: 0.2298

RMSD: 1.7609
R2: 0.9992
StDev: 1.7778

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0543
intercept: 31.4262

slope: -1.0411
intercept: 186.1331

RMSD: 0.2484
R2: 0.9923
StDev: 0.2511

RMSD: 1.8840
R2: 0.9991
StDev: 1.9020

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0525
intercept: 31.4135

slope: -1.0306
intercept: 186.5023

RMSD: 0.2276
R2: 0.9935
StDev: 0.2300

RMSD: 1.8197
R2: 0.9991
StDev: 1.8371

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0566
intercept: 31.3781

slope: -1.0414
intercept: 186.9698

RMSD: 0.2486
R2: 0.9924
StDev: 0.2513

RMSD: 1.9409
R2: 0.9990
StDev: 1.9595

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.9927
intercept: 32.9826

slope: -0.9048
intercept: 193.0926

RMSD: 0.2326
R2: 0.9924
StDev: 0.2351

RMSD: 1.9073
R2: 0.9988
StDev: 1.9255

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -0.9963
intercept: 32.9588

slope: -0.9126
intercept: 193.4677

RMSD: 0.2453
R2: 0.9916
StDev: 0.2479

RMSD: 2.0061
R2: 0.9986
StDev: 2.0253

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0049
intercept: 31.5328

slope: -0.9697
intercept: 183.6791

RMSD: 0.2390
R2: 0.9922
StDev: 0.2416

RMSD: 2.3346
R2: 0.9984
StDev: 2.3570

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0090
intercept: 31.4987

slope: -0.9792
intercept: 184.0889

RMSD: 0.2585
R2: 0.9909
StDev: 0.2613

RMSD: 2.6003
R2: 0.9980
StDev: 2.6252

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=toluene).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).




Table #5 - Water
Nuclei: 1H and 13C
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a


G09 Methods

Scaling Factors

Performance (RMSD = root mean square deviation (ppm))

Geometry
(opt & freq)

NMR
(nmr=method)*

1H

13C

1H

13C

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, gas phase)

slope: -0.9921
intercept: 32.2773

slope: -0.9816
intercept: 180.4295

RMSD: 0.2195
R2: 0.9931
StDev: 0.2223

RMSD: 3.5119
R2: 0.9966
StDev: 3.5590

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-31G(d)
(giao, scrf)

slope: -1.0055
intercept: 32.2247

slope: -1.0055
intercept: 181.4768

RMSD: 0.1713
R2: 0.9959
StDev: 0.1734

RMSD: 2.7918
R2: 0.9980
StDev: 2.8292

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0403
intercept: 31.9829

slope: -1.0012
intercept: 179.9807

RMSD: 0.1769
R2: 0.9959
StDev: 0.1791

RMSD: 3.2079
R2: 0.9973
StDev: 3.2509

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/6-311+G(2d,p)
(giao, scrf)

slope: -1.0507
intercept: 31.9181

slope: -1.0282
intercept: 181.0731

RMSD: 0.1303
R2: 0.9978
StDev: 0.1320

RMSD: 2.5518
R2: 0.9984
StDev: 2.5860

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, gas phase)

slope: -0.9990
intercept: 31.7091

slope: -0.9390
intercept: 189.9832

RMSD: 0.2139
R2: 0.9936
StDev: 0.2165

RMSD: 3.4930
R2: 0.9964
StDev: 3.5399

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/cc-pVDZ
(giao, scrf)

slope: -1.0087
intercept: 31.6572

slope: -0.9596
intercept: 190.9436

RMSD: 0.1727
R2: 0.9959
StDev: 0.1748

RMSD: 2.7378
R2: 0.9979
StDev: 2.7745

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0423
intercept: 31.7497

slope: -0.9634
intercept: 189.6507

RMSD: 0.1837
R2: 0.9956
StDev: 0.1860

RMSD: 2.9839
R2: 0.9975
StDev: 3.0239

B3LYP/6-31+G(d,p)
(gas phase)

B3LYP/aug-cc-pVDZ
(giao, scrf)

slope: -1.0528
intercept: 31.6905

slope: -0.9883
intercept: 190.6919

RMSD: 0.1373
R2: 0.9976
StDev: 0.1390

RMSD: 2.4796
R2: 0.9983
StDev: 2.5129

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, gas phase)

slope: -1.0471
intercept: 32.3291

slope: -1.0020
intercept: 193.9985

RMSD: 0.2348
R2: 0.9929
StDev: 0.2378

RMSD: 3.9756
R2: 0.9959
StDev: 4.0289

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-31G(d)
(giao, scrf)

slope: -1.0604
intercept: 32.2689

slope: -1.0267
intercept: 195.2024

RMSD: 0.1992
R2: 0.9950
StDev: 0.2016

RMSD: 3.2205
R2: 0.9974
StDev: 3.2637

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, gas phase)

slope: -1.0560
intercept: 32.3151

slope: -1.0785
intercept: 186.7536

RMSD: 0.2339
R2: 0.9931
StDev: 0.2368

RMSD: 4.3801
R2: 0.9957
StDev: 4.4389

B3LYP/6-31+G(d,p)
(gas phase)

BMK/6-311G(d)
(giao, scrf)

slope: -1.0708
intercept: 32.2558

slope: -1.1059
intercept: 187.9190

RMSD: 0.1968
R2: 0.9952
StDev: 0.1992

RMSD: 3.5919
R2: 0.9972
StDev: 3.6401

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0535
intercept: 31.9212

slope: -1.0006
intercept: 184.6775

RMSD: 0.1760
R2: 0.9961
StDev: 0.1782

RMSD: 3.0358
R2: 0.9976
StDev: 3.0766

B3LYP/6-31+G(d,p)
(gas phase)

mPW1PW91/6-311+G(2d,p)
(giao, scrf)

slope: -1.0651
intercept: 31.8547

slope: -1.0275
intercept: 185.7787

RMSD: 0.1370
R2: 0.9977
StDev: 0.1387

RMSD: 2.4198
R2: 0.9985
StDev: 2.4523

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, gas phase)

slope: -1.0558
intercept: 31.8740

slope: -1.0006
intercept: 185.4930

RMSD: 0.1777
R2: 0.9960
StDev: 0.1799

RMSD: 3.0780
R2: 0.9975
StDev: 3.1193

B3LYP/6-31+G(d,p)
(gas phase)

PBE0/6-311+G(2d,p)
(giao, scrf)

slope: -1.0673
intercept: 31.8075

slope: -1.0275
intercept: 186.5951

RMSD: 0.1394
R2: 0.9976
StDev: 0.1412

RMSD: 2.4926
R2: 0.9985
StDev: 2.5261

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, gas phase)

slope: -0.9953
intercept: 33.4126

slope: -0.8876
intercept: 193.3285

RMSD: 0.2590
R2: 0.9905
StDev: 0.2623

RMSD: 2.7503
R2: 0.9975
StDev: 2.7873

B3LYP/6-31+G(d,p)
(gas phase)

WC04/6-31G(d)
(giao, scrf)

slope: -1.0062
intercept: 33.3747

slope: -0.9073
intercept: 194.2800

RMSD: 0.2248
R2: 0.9930
StDev: 0.2276

RMSD: 2.2835
R2: 0.9983
StDev: 2.3142

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, gas phase)

slope: -1.0121
intercept: 31.9784

slope: -0.9496
intercept: 183.1021

RMSD: 0.1582
R2: 0.9966
StDev: 0.1602

RMSD: 2.7498
R2: 0.9978
StDev: 2.7867

B3LYP/6-31+G(d,p)
(gas phase)

WP04/aug-cc-pVDZ
(giao, scrf)

slope: -1.0237
intercept: 31.9153

slope: -0.9736
intercept: 184.0777

RMSD: 0.1190
R2: 0.9981
StDev: 0.1205

RMSD: 2.2506
R2: 0.9986
StDev: 2.2808

*G09 keyword is nmr=giao (default NMR method).

SCRF refers to default SCRF solvent calculation: scrf=(solvent=water).

PBE0 is invoked with pbe1pbe

WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).