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IV.A.4.b.

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 1.010
G2MP2 0.910
G2 0.910
G3 1.018
G3B3 0.918
G3MP2 1.218
CBS-Q 2.217
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 18.817 5.217 4.918 5.218 1.118 1.418 2.017 1.418 1.918 1.218 1.917 3.918 1.918 1.918 1.818 1.918 2.116
density functional LSDA 17.917 5.218 5.218 4.118 6.318 6.018 5.418 5.018 4.718 6.118     5.618 4.818 5.618   4.916
SVWN   4.618     5.718   4.918                    
BLYP 12.817 3.518 3.618 3.918 2.718 2.618 2.818 2.717 2.818 2.618     2.916 3.415 2.917   3.813
B1B95 15.018 3.618 3.618 2.618 4.018 3.618 3.118 3.018 2.718 3.718     3.218 2.918 4.114   2.916
B3LYP 14.517 3.517 3.418 3.418 2.218 2.118 2.018 1.718 1.818 2.018 2.117 2.018 1.918 2.018 2.118 3.49 2.216
B3LYPultrafine         2.218   3.57                    
B3PW91 14.718 3.518 3.518 2.718 3.518 3.218 2.818 2.518 2.218 3.118     2.818 2.318 2.717   2.316
mPW1PW91 15.418 3.917 4.018 2.818 3.817 3.417 2.918 2.718 2.518 3.518     2.918 2.418 2.917   2.416
M06-2X         3.018                        
PBEPBE 13.918 3.817 3.718 2.818 3.818 3.518 3.018 2.918 2.618 3.518 2.617   3.217 2.518 3.017 4.58 2.616
PBEPBEultrafine         3.717                        
HSEh1PBE         3.518                        
Moller Plesset perturbation MP2FC 14.118 4.517 4.218 3.916 2.918 2.917 2.217 3.017 2.818 3.218   2.218 2.617 3.013 3.49   3.410
MP2FU   7.010     2.918 3.216 2.317 3.217 3.018       4.110        
MP3         2.018                        
B2PLYP         2.218   2.518                    
Configuration interaction CID         2.317                        
CISD         2.315                        
Quadratic configuration interaction QCISD   4.914     1.416 1.515 1.49 2.39 2.48                
Coupled Cluster CCD         2.114                        
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 4.618 2.818 4.618 1.318 5.118 5.118
density functional B1B95 4.317 6.117        
B3LYP 3.618 3.618 3.118 1.918 3.218 3.218
Moller Plesset perturbation MP2FC 2.917 4.717 3.515 3.216 3.918 4.018
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.