return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for H2O (Water)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets

Electron Affinities in eV
Methods with standard basis sets
3-21G* 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF       -3.713 -3.674 -3.745       -3.157 -4.443 -3.565 -2.976 -0.937 -0.785 -0.719 -3.565
density functional BLYP       -2.754 -2.755 -2.857 -3.981       -3.517 -2.671         -2.671
B1B95     -4.211 -3.065 -3.060 -3.151 -4.303       -3.823 -2.936 -2.407 -0.693 -0.587 -0.523 -2.936
B3LYP   -3.746   -2.764 -2.741 -2.836 -3.967     -2.282 -3.500 -2.656 -2.139 -0.512 -0.411 -0.366 -2.656
B3PW91     -3.920 -2.808 -2.796 -2.891 -4.003       -3.550 -2.712         -2.712
mPW1PW91     -3.949 -2.848 -2.828 -2.937 -4.056       -3.579 -2.748         -2.748
M06-2X -4.612                                
PBEPBE     -3.889 -2.716 -2.728 -2.828 -3.967     -2.262 -3.488 -2.645 -2.125     -0.341 -2.645
wB97X-D       -3.036   -3.147     -2.591   -3.036 -2.966     -0.612    
B97D3       -2.939   -3.087   -2.561       -2.918     -0.668    
3-21G* 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   -4.390   -3.232 -3.332 -3.351 -4.575     -2.641 -4.093 -3.041 -2.442 -0.731 -0.611 -0.561 -3.040
MP2=FULL       -3.235 -3.334 -3.355 -4.583       -4.097 -3.051 -2.450     -0.562 -3.051
MP4           -3.356                      
Configuration interaction CID         -3.424                        
CISD         -3.413                        
3-21G* 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD       -3.343 -3.427 -3.448         -4.138 -3.084         -3.084
QCISD(T)                     -4.064 -3.037   -0.700 -0.577   -3.037
Coupled Cluster CCD     -4.648 -3.380 -3.453 -3.586 -4.793       -4.194 -3.181   -0.762 -0.798   -3.115
CCSD(T)                     -4.065 -3.038 -2.437 -0.703 -0.579 -0.529 -3.038
CCSD(T)=FULL                         -2.445     -0.531  
3-21G* 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Electron Affinities in eV
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             -3.109 -3.240    
density functional B3LYP             -2.206 -2.371    
Moller Plesset perturbation MP2             -2.765 -2.820    
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.