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Calculated Electron Affininty for H2O (Water)

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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
composite G2 -2.101
G3 -0.262
G3B3 -0.496
CBS-Q -0.326

Electron Affinities in eV
Methods with standard basis sets
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF       -3.714 -3.673 -3.745   -3.447 -3.166 -4.443 -3.565 -2.976 -0.937 -0.785 -0.720 -3.565 -0.287 -0.251
density functional BLYP       -2.754 -2.755 -2.857 -3.980 -2.355 -2.279 -3.517 -2.671   -0.562 -0.466   -2.671 -0.118 -0.103
B1B95       -3.023 -3.020 -3.112 -4.269 -2.717 -2.553 -3.792 -2.936 -2.407 -0.692 -0.587 -0.523 -2.936   -0.177
B3LYP       -2.764 -2.741 -2.836 -3.967 -2.407 -2.270 -3.500 -2.656 -2.139 -0.512 -0.411 -0.366 -2.656 -0.064 -0.048
B3LYPultrafine       -2.763 -2.741   -3.965 -2.407 -2.270 -3.500 -2.656   -0.511 -0.411     -0.064 -0.048
B3PW91     -3.920 -2.808 -2.796 -2.891 -4.003 -2.464 -2.323 -3.550 -2.712   -0.548 -0.440   -2.712 -0.075 -0.055
mPW1PW91     -3.965 -2.864 -2.844 -2.937 -4.056 -2.529 -2.379 -3.596 -2.764   -0.570 -0.460   -2.748 -0.082 -0.061
M06-2X -3.766 -4.047 -4.136 -2.891 -2.894 -2.983 -4.212 -2.640 -2.420 -3.698 -2.798   -0.748 -0.615        
PBEPBE     -3.889 -2.715 -2.728 -2.828 -3.967 -2.336 -2.250 -3.488 -2.645 -2.125 -0.486 -0.385 -0.341 -2.645 -0.034 -0.018
PBEPBEultrafine     -3.889 -2.715 -2.728   -3.967 -2.336 -2.250 -3.488 -2.645   -0.486 -0.385     -0.034 -0.018
PBE1PBE       -2.885 -2.870 -2.962 -4.089 -2.549 -2.397 -3.624 -2.786   -0.565 -0.455     -0.080 -0.059
HSEh1PBE       -2.863 -2.851 -2.944 -4.076 -2.526 -2.379 -3.612 -2.767   -0.562 -0.454     -0.078 -0.059
TPSSh       -2.918 -2.899 -2.996   -2.529 -2.429 -3.602 -2.826 -2.320 -0.630 -0.518 -0.470     -0.114
wB97X-D       -3.036 -3.058 -3.147   -2.721 -2.591 -2.770 -2.967 -2.454 -0.740 -0.612 -0.568   -0.341 -0.151
B97D3       -2.939 -2.986 -3.087   -2.561 -2.524 -3.691 -2.918 -2.438 -0.803 -0.668 -0.563   -0.150 0.241
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2       -3.232 -3.332 -3.351 -4.574 -2.792 -2.718 -4.093 -3.040 -2.442 -0.731 -0.611 -0.560   -0.229 -0.200
MP2=FULL       -3.235 -3.334 -3.355 -4.582 -2.799 -2.720 -4.097 -3.051 -2.450 -0.732 -0.613 -0.562 -3.051 -0.230 -0.201
ROMP2                                 -0.230 -0.422
MP3       -3.329       -2.915 -2.798 -4.143 -3.112           -0.233 -0.203
MP3=FULL     -4.603 -3.332 -3.395 -3.414 -4.634 -2.922 -2.800 -4.147 -3.123   -0.753 -0.630     -0.233 -0.204
MP4           -3.356   -2.766 -2.723 -4.097 -3.039   -0.710 -0.588     -0.219 -0.190
MP4=FULL           -3.361   -2.774   -4.101 -3.050   -0.710 -0.591     -0.219 -0.191
B2PLYP       -3.007 -3.023 -3.092   -2.612 -2.506 -3.775 -2.868   -0.658 -0.549     -0.186 -0.164
B2PLYP=FULL       -3.008 -3.024 -3.093   -2.615 -2.507 -3.776 -2.871   -0.658 -0.550     -0.186 -0.164
B2PLYP=FULLultrafine       -3.007 -3.024 -3.093       -3.776 -2.871     -0.550     -0.186 -0.164
Configuration interaction CID         -3.424     -2.992   -4.179 -3.181           -0.243 -0.213
CISD         -3.413     -2.969   -4.161 -3.169           -0.240 -0.210
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD       -3.286 -3.360 -3.381   -2.829 -2.763 -4.083 -3.085   -0.727 -0.605   -3.084 -0.219 -0.191
QCISD(T)         -3.334     -2.756 -2.724 -4.064 -3.037   -0.700 -0.577   -3.037 -0.209 -0.180
QCISD(T)=FULL       -3.250       -2.764   -4.068 -3.047 -2.444 -0.701 -0.581 -0.530   -0.209 -0.182
QCISD(TQ)       -3.252       -2.766   -4.060 -3.037 -2.439 -0.705 -0.581 -0.531   -0.211 -0.182
QCISD(TQ)=FULL       -3.254       -2.774   -4.064 -3.049 -2.448 -0.706 -0.584 -0.532   -0.211 -0.183
Coupled Cluster CCD     -4.586 -3.321 -3.385 -3.407 -4.617 -2.904 -2.791 -4.138 -3.115   -0.754 -0.630   -3.115 -0.234 -0.204
CCSD       -3.294 -3.363 -3.383   -2.843 -2.767 -4.090 -3.088 -2.498 -0.731 -0.608 -0.557   -0.221 -0.192
CCSD=FULL               -2.852 -2.769 -4.094 -3.099 -2.506 -0.732 -0.611 -0.559   -0.221 -0.193
CCSD(T)       -3.250 -3.335 -3.351   -2.761 -2.725 -4.065 -3.038 -2.437 -0.703 -0.579 -0.529 -3.038 -0.210 -0.181
CCSD(T)=FULL               -2.770 -2.726 -4.069 -3.048 -2.445 -0.704 -0.582 -0.531   -0.210 -0.182
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF     -3.109 -3.239         -3.157
density functional BLYP                 -2.295
B1B95                 -2.559
B3LYP     -2.207 -2.371         -2.282
B3LYPultrafine                 -2.282
B3PW91                 -2.332
mPW1PW91                 -2.386
M06-2X                 -2.440
PBEPBE                 -2.262
PBEPBEultrafine                 -2.261
PBE1PBE                 -2.404
HSEh1PBE                 -2.386
TPSSh                 -2.442
wB97X-D     -2.524 -2.681         -2.601
B97D3                 -2.545
Moller Plesset perturbation MP2     -2.765 -2.820         -2.642
MP2=FULL                 -2.645
MP3                 -2.718
MP3=FULL                 -2.722
MP4=FULL                 -2.641
B2PLYP                 -2.487
B2PLYP=FULL                 -2.489
Configuration interaction CID                 -2.786
CISD                 -2.774
Quadratic configuration interaction QCISD                 -2.693
QCISD(T)                 -2.641
QCISD(T)=FULL                 -2.645
QCISD(TQ)                 -2.644
QCISD(TQ)=FULL                 -2.648
Coupled Cluster CCD                 -2.720
CCSD                 -2.696
CCSD=FULL                 -2.700
CCSD(T)                 -2.642
CCSD(T)=FULL                 -2.646
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.