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.

Table #2
Nuclei: ¹H
Source: Rablen et al.^{Rab99a,Rab09a}
Databases: Test Set (Rablen et al.^{Rab99a,Rab09a})
Computational Methods: Numerous DFT methods in G03^G03a 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 & Broadbelt^Bro11a
Databases: See source reference
Computational Methods: 33 Gas-Phase and Toluene Model DFT methods in G09^G09a 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 & Broadbelt^Bro11a
Databases: See source reference
Computational Methods: 20 Gas-Phase DFT methods in G09^G09a 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.