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Calculated Electron Affininty for H (Hydrogen atom)

Experimental Electron Affinity is 0.75419 ± 0.00002 eV
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G1 -0.146
G2MP2 -0.032
G2 -0.032
G3 0.482
G3B3 0.495
G3MP2 0.532
G4 0.368
CBS-Q 0.532

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -8.382 -2.606 -2.606 -2.062 -2.106 -2.062 -2.062 -0.902 -0.902 -2.062 -0.906 -1.373 -0.901 -0.720 -0.342 -0.331 -0.330 -0.331
ROHF   -2.606 -2.606 -2.062 -2.062 -2.062 -2.062 -0.902 -0.902   -0.906 -1.373 -0.901 -0.720 -0.342 -0.331 -0.330 -0.331
density functional LSDA -7.314 -1.327 -1.327 -0.766 -0.766 -0.766 -0.766 0.556 0.556 -0.766 0.551 -0.017 0.557   1.290 1.311   1.334
SVWN   -1.327     -0.766 -0.766 -0.766 0.556 0.556 -0.766 0.551 -0.017 0.557   1.290 1.311   1.334
BLYP -7.377 -1.802 -1.802 -1.255 -1.255 -1.255 -1.255 0.058 0.058 -1.255 0.052 -0.534 0.058   0.816 0.844   0.888
B1B95 -7.412 -1.805 -1.805 -1.272 -1.272 -1.272 -1.272 -0.040 -0.040 -1.272 -0.045 -0.581 -0.040   0.615 0.636   0.653
B3LYP -7.190 -1.588 -1.588 -1.046 -1.046 -1.046 -1.046 0.210 0.210 -1.046 0.205 -0.342 0.210 0.412 0.887 0.909 0.913 0.927
B3LYPultrafine   -1.588     -1.046 -1.046 -1.046 0.210     0.205 -0.342 0.210   0.887 0.909   0.927
B3PW91 -7.316 -1.611 -1.611 -1.082 -1.082 -1.082 -1.082 0.117 0.117 -1.082 0.112 -0.401 0.117   0.729 0.748   0.763
mPW1PW91 -7.418 -1.707 -1.707 -1.178 -1.178 -1.178 -1.178 0.013 0.013 -1.178 0.008 -0.497 0.013   0.626 0.645   0.660
M06-2X -7.372 -1.816 -1.294 -1.294 -1.294 -1.294 -1.294 -0.006 -0.006 -1.294 -0.011 -0.588 -0.005   0.571 0.622   0.634
PBEPBE -7.597 -1.859 -1.859 -1.320 -1.320 -1.320 -1.320 -0.053 -0.053 -1.320 -0.058 -0.608 -0.052   0.677 0.702   0.742
PBEPBEultrafine   -1.859     -1.320 -1.320 -1.320 -0.053     -0.058 -0.608 -0.052   0.677 0.702   0.742
PBE1PBE -7.539 -1.782 -1.782 -1.249 -1.249 -1.249 -1.249 -0.043 -0.043 -1.249 -0.048 -0.556 -0.042   0.594 0.613   0.627
HSEh1PBE -7.528 -2.029 -1.787 -1.254 -1.254 -1.254 -1.254 -0.034 -0.034 -1.254 -0.039 -0.560 -0.283   0.592 0.614   0.628
TPSSh -7.205 -1.478 -1.478 -0.958 -0.958 -0.958 -0.958 0.169 0.169 -0.958 0.165 -0.305 0.170 0.342 0.750 0.770 0.773 0.792
wB97X-D -7.318 -1.632 -1.632 -1.104 -1.104 -1.104 -1.104 0.139 0.139 -1.104 0.134 -0.417 0.140 0.349 0.793 0.811 0.814 0.814
B97D3 -7.172 -1.560 -1.560 -1.016 -1.016 -1.016 -1.016 0.218 0.218 -1.016 0.213 -0.352 0.219 0.424 0.911 0.941 0.948 0.971
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation HF MP2 -8.382 -2.444 -2.444 -1.886 -1.886 -1.710 -1.710 -0.643 -0.460 -1.710 -0.476 -0.937 -0.291 -0.038 0.343 0.438 0.467  
MP2=FULL -8.382 -2.444 -2.444 -1.886 -1.886 -1.710 -1.710 -0.643 -0.460 -1.710 -0.476 -0.937 -0.291 -0.038 0.343 0.438 0.467  
HF ROMP2   -2.444 -2.444 -1.886 -1.886 -1.710 -1.710 -0.643 -0.460 -1.710 -0.476 -0.937 -0.291   0.343     0.449
HF MP3         -1.838   -1.651       -0.380 -0.839 -0.158         0.629
MP3=FULL   -2.402 -2.402 -1.838 -1.838 -1.651 -1.651 -0.555 -0.359 -1.651 -0.380 -0.839 -0.158   0.559 0.623   0.629
HF MP4   -2.391     -1.825       -0.326   -0.347   -0.114   0.632 0.687   0.692
MP4=FULL   -2.391     -1.825       -0.326     -0.812 -0.114   0.632 0.687   0.692
B2PLYP -7.621 -1.916 -1.916 -1.370 -1.370 -1.316 -1.316 -0.122 -0.067 -1.316 -0.075 -0.589 -0.012   0.651 0.695    
B2PLYP=FULL -7.621 -1.916 -1.916 -1.370 -1.370 -1.316 -1.316 -0.122 -0.067 -1.316 -0.075 -0.589 -0.012   0.651 0.695   0.710
B2PLYP=FULLultrafine -7.621 -1.969 -1.969 -1.427 -1.427 -1.427 -1.427 -0.212 -0.212 -1.427 -0.217 -0.729 -0.211   0.409 0.427   0.433
Configuration interaction HF CID   -2.388 -2.388 -1.821 -1.821     -0.500                   0.717
HF CISD   -2.386 -2.386 -1.819 -1.819     -0.495                   0.739
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction HF QCISD   -2.386 -2.386 -1.819 -1.819 -1.630 -1.630 -0.495 -0.308 -1.630 -0.329 -0.801 -0.095   0.672 0.728    
HF QCISD(T)         -1.819     -0.495     -0.329 -0.801 -0.095   0.672 0.728   0.739
QCISD(T)=FULL         -1.819   -1.630         -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
HF QCISD(TQ)         -1.819   -2.086         -0.827 -237.766 -1278.363 -3.545 -137.517 -945.885  
QCISD(TQ)=FULL         -1.819   -2.086         -0.827 -238.724 -1280.157 -3.543 -137.618 -947.203  
Coupled Cluster HF CCD   -2.388 -2.388 -1.821 -1.821 -1.638 -1.638 -0.500 -0.317 -1.638 -0.338 -0.810 -0.104   0.657 0.712   0.717
HF CCSD         -1.819         -1.630 -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
CCSD=FULL         -1.819         -1.630 -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
HF CCSD(T)         -1.819 -1.630 -1.630 -0.495 -0.308 -1.630 -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
CCSD(T)=FULL         -1.819           -0.329 -0.801 -0.095 0.176 0.672 0.728 0.740 0.739
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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
hartree fock HF -2.514 -2.514 -0.902 -0.902 -2.514 -2.514
density functional B3LYP -1.495 -1.495 0.210 0.210 -1.495 -1.495
wB97X-D -1.546 -1.546 0.139 0.139 -1.546 -1.546
Moller Plesset perturbation MP2 -2.347 -2.347 -0.643 -0.643 -2.347 -2.347
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.