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Comparison of tautomer energies

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rms differences (kJ/mol)
The small italic numers are the number of tautomer pairs with completed calculations.
Methods with predefined basis sets
composite G1 1.512
G2MP2 1.612
G2 1.512
G3 1.219
G3B3 1.017
G3MP2 1.414
G4 1.219
CBS-Q 2.319

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 18.418 4.718 4.519 5.119 2.719 1.519 1.819 1.519 1.819 1.419 2.413 3.719 2.018 1.919 1.819 1.719 1.819 2.712
density functional LSDA 11.57 5.411 4.68 4.48 7.611 7.511 6.911 6.511 6.311 7.511       7.011 6.211 6.711   5.87
BLYP 12.718 3.619 3.619 4.019 2.919 2.819 2.919 2.918 2.919 2.918       2.917 3.516 2.915   4.79
B1B95 15.219 3.618 3.419 2.919 4.519 5.719 3.619 4.419 3.319 4.319       3.819 3.219 4.515 6.09 3.012
B3LYP 14.318 3.318 3.219 3.419 2.519 2.419 2.219 2.119 2.119 2.418 2.512 2.219 2.318 2.119 2.119 2.219 2.119 2.612
B3LYPultrafine         2.519                   2.317   2.119  
B3PW91 14.819 3.319 3.419 2.719 3.919 3.719 3.219 3.019 2.719 3.818       3.219 2.719 2.715   2.412
mPW1PW91 15.419 3.618 3.719 2.719 4.218 3.918 3.319 3.119 3.019 4.118       3.319 2.819 3.318   2.612
M06-2X     2.920   3.319                          
PBEPBE 14.019 3.818 3.719 2.919 4.219 3.919 3.419 3.419 3.019 4.118 2.812   3.118 3.519 3.019 3.318 4.511 2.912
PBEPBEultrafine         4.218                          
PBE1PBE         4.319                          
HSEh1PBE   3.219     4.319   3.419               3.019      
TPSSh         4.017   3.217     3.714         2.717      
wB97X-D     3.318   3.918   3.018   2.618     2.318   2.718 2.518   2.518  
B97D3   3.318     2.818   2.618   2.418   2.419       2.518   2.518  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 13.819 4.518 4.219 4.318 3.119 3.019 2.118 3.119 3.119 3.519   2.219 2.718 2.819 2.916 3.112 4.39 4.17
MP2=FULL   6.312     3.219 3.119 2.219 3.319 3.219 9.96       4.212 4.010      
MP3         2.319   3.617                      
MP3=FULL         2.117   1.913                      
B2PLYP         2.417                   1.115      
B2PLYP=FULLultrafine         1.315                          
Configuration interaction CID         2.518                          
CISD         2.716                          
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   4.810     1.817 1.817 1.512 2.612 2.711 5.86         3.26      
Coupled Cluster CCD         2.217                          
CCSD         4.07                          
CCSD(T)         3.87                          
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         4.219 3.019 4.219 1.419 4.819 4.819
density functional B1B95         3.713 6.513        
B3LYP         3.419 3.819 3.019 2.319 3.019 3.019
Moller Plesset perturbation MP2         2.818 4.819 3.317 3.318 3.919 3.919
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section Resources; Glossary. Predefined means the basis set used is determined by the method.