National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.A.4.b.

Comparison of tautomer energies


Click on entry for more information.
rms differences (kJ/mol)
The small italic numers are the number of tautomer pairs with completed calculations.
Methods with predefined basis sets
composite G1 1.314
G2MP2 1.414
G2 1.413
G3 1.121
G3B3 0.919
G3MP2 1.217
G4 1.121
CBS-Q 2.121

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 18.221 4.421 4.222 4.522 2.0157 1.322 1.070 1.422 1.622 1.322 2.115 3.421 1.722 1.722 1.622 1.722 2.414
density functional LSDA 17.521 5.222 5.222 4.222 6.422 6.122 5.622 5.322 4.922 6.222     5.722 4.922 5.722   4.914
SVWN   4.621     5.921   5.121         4.117          
BLYP 12.421 3.122 3.222 3.522 1.380 2.422 2.522 2.621 2.622 2.522     2.520 3.119 2.617   4.111
B1B95 15.022 3.622 3.622 2.722 4.222 5.222 3.422 4.022 3.122 4.022     3.522 3.022 4.218 5.511 2.814
B3LYP 14.121 3.121 3.022 2.922 2.322 2.122 1.922 1.822 1.822 2.122 2.115 2.021 1.922 1.922 1.922 1.922 2.214
B3LYPultrafine         2.322   2.79             2.317   1.921  
B3PW91 14.622 3.422 3.522 2.522 3.722 3.522 3.022 2.822 2.522 3.422     3.022 2.522 2.617   2.214
mPW1PW91 15.322 3.821 3.922 2.622 3.921 3.721 3.122 2.922 2.922 3.822     3.122 2.622 3.319   2.414
M06-2X     281.417   3.221                        
PBEPBE 13.722 3.721 3.622 2.622 3.922 3.622 3.122 3.122 2.822 3.622 2.515   3.222 2.722 3.120 4.511 2.514
PBEPBEultrafine         2.064                        
PBE1PBE         4.021                        
HSEh1PBE   3.421     3.922   3.122             2.921      
TPSSh         3.719   3.019     3.416       2.619      
wB97X-D     3.320   3.620       2.420         2.320   2.320  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 12.822 3.821 3.622 3.821 1.3105 2.922 0.7146 1.576 2.922 2.833   2.021 2.622 1.941 3.213 4.110 3.88
MP2=FULL   5.414     2.241 3.121 2.122 3.022 3.022 9.96     3.914 3.215      
MP3         2.222   3.319                    
MP3=FULL         2.019   1.915                    
MP4         3.28                        
B2PLYP         1.528                 0.824      
B2PLYP=FULLultrafine         1.316                        
Configuration interaction CID         2.521                        
CISD         2.619                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   4.018     1.431 1.819 1.513 2.713 2.812 5.86       3.26      
Coupled Cluster CCD         1.544                        
CCSD         3.58                        
CCSD(T)         3.88                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.822 2.922 3.822 1.422 4.322 4.222
density functional B1B95 4.115 6.215        
B3LYP 3.322 3.622 2.822 2.122 2.822 2.822
Moller Plesset perturbation MP2 2.421 4.622 2.820 3.121 3.422 3.422
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.