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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

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
semi-empirical PM3  
composite G2 -2.101
G3 -0.263
G3B3 -0.495
CBS-Q -0.326

Electron Affinities in eV
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -10.770 -5.298 -5.298 -4.381   -4.772 -3.713 -3.674 -3.745 -4.825 -4.443 -3.565 -2.976 -0.937 -0.785 -0.719 -3.565
density functional BLYP -9.083 -4.357 -4.357 -3.478 -3.760 -3.877 -2.754 -2.755 -2.857 -3.981 -3.517 -2.671         -2.671
B1B95 -9.647 -4.658 -4.658 -3.785 -4.045 -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 -9.278 -4.346 -4.346 -3.460 -3.746 -3.856 -2.764 -2.741 -2.836 -3.967 -3.500 -2.656 -2.139 -0.512 -0.411 -0.366 -2.656
B3LYPultrafine         -3.746                        
B3PW91 -9.454 -4.406 -4.406 -3.496 -3.783 -3.920 -2.808 -2.796 -2.891 -4.003 -3.550 -2.712         -2.712
mPW1PW91 -9.561 -4.441 -4.460 -3.548 -3.819 -3.949 -2.848 -2.828 -2.937 -4.056 -3.579 -2.748         -2.748
M06-2X     -4.047                            
PBEPBE -9.342 -4.363 -4.364 -3.459 -3.751 -3.889 -2.716 -2.728 -2.828 -3.967 -3.488 -2.645 -2.125     -0.341 -2.645
TPSSh                   -3.937              
wB97X-D     -4.657   -4.014       -3.147     -2.966     -0.612    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 -11.101 -5.276 -5.276 -4.182 -4.390 -4.497 -3.232 -3.332 -3.351 -4.575 -4.093 -3.041 -2.442 -0.731 -0.611 -0.561 -3.040
MP2=FULL -11.102 -5.278 -5.278 -4.183 -4.392 -4.505 -3.235 -3.334 -3.355 -4.583 -4.097 -3.051 -2.450     -0.562 -3.051
MP3         -4.457                        
MP4   -5.202     -4.431       -3.356                
Configuration interaction CID   -5.239 -5.239 -4.221 -4.466     -3.424                  
CISD     -5.195 -4.184 -4.434     -3.413                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -5.158 -5.158 -4.125 -4.342 -4.427 -3.286 -3.360 -3.380 -4.429 -4.083 -3.084         -3.084
QCISD(T)                     -4.064 -3.037   -0.700 -0.577   -3.037
Coupled Cluster CCD   -5.224 -5.224 -4.195 -4.448 -4.586 -3.321 -3.384 -3.407 -4.617 -4.138 -3.115   -0.754 -0.630   -3.115
CCSD(T)         -4.327           -4.065 -3.038 -2.437 -0.703 -0.579 -0.529 -3.038
CCSD(T)=FULL         -4.329               -2.445     -0.531  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -4.255 -4.640 -3.109 -3.240 -4.474 -4.469
density functional B3LYP -3.320 -3.666 -2.206 -2.371 -3.520 -3.519
Moller Plesset perturbation MP2 -4.016 -4.261 -2.765 -2.820 -4.189 -4.177
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.