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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 1131863.119
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 daug-cc-pVTZ
hartree fock HF 18.418 4.718 4.519 5.119 2.719 1.519 1.819 1.519 1.819 1.419 2.214 3.719 2.018 1.919 1.819 1.719 1.819 2.712 2.820
density functional LSDA 11.57 5.411 4.68 4.48 7.611 7.511 6.911 6.912 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 2.919 2.919 2.918       2.917 3.516 2.716   4.79  
B1B95 15.219 3.718 3.619 2.919 4.519 6.419 3.719 4.419 3.419 4.319       3.819 3.319 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 2.313 2.219 2.318 2.119 2.119 2.219 2.119 2.612  
B3LYPultrafine         2.519                   2.118   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 3.016   2.412  
mPW1PW91 15.419 3.518 3.719 2.719 4.118 3.818 3.219 3.119 3.019 4.118       3.219 2.819 3.419   2.612  
M06-2X     2.920   3.319         6.87         4.87   4.97    
PBEPBE 14.019 3.818 3.719 2.919 4.219 3.919 3.419 3.419 3.019 4.118 2.913   3.118 3.519 3.019 3.419 4.312 2.912  
PBEPBEultrafine         4.219                            
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   2.618 2.518   2.518    
B97D3   3.318     2.818   2.618   2.418   2.419 2.420     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 daug-cc-pVTZ
Moller Plesset perturbation MP2 13.819 4.518 4.219 4.318 3.119 3.019 2.219 3.119 3.119 3.519   2.219 2.718 2.819 2.916 3.112 4.010 4.17  
MP2=FULL   6.312     3.219 3.119 2.219 3.319 3.219 8.87       4.212 3.811   5.87    
MP3         2.319   2.017                        
MP3=FULL         2.117   1.915                        
B2PLYP         2.417                   1.115        
B2PLYP=FULLultrafine         1.516                            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   4.810     1.817 1.817 1.512 2.612 2.711 5.86         3.27   4.16    
Coupled Cluster CCD         2.217                            
CCSD         4.07                   3.96        
CCSD(T)         2.99                            
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 daug-cc-pVTZ

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   2.820     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.