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 #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.