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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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 -0.906 -1.373 -0.901 -0.720 -0.342 -0.331 -0.330 -0.339 -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 -0.339 -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   1.320 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   0.865 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   0.637 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 0.205 -0.342 0.210 0.412 0.887 0.909 0.913 0.910 0.927
B3LYPultrafine   -1.588     -1.046 -1.046 -1.046 0.210       0.205   -0.342 0.210   0.887 0.909   0.910 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   0.747 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   0.644 0.660
M06-2X -7.372 -1.816 -1.816 -1.294 -1.294 -1.294 -1.294 -0.006 -0.006 -1.294   -0.011   -0.588 -0.005   0.571 0.622   0.596 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 -0.058 -0.608 -0.052   0.677 0.702   0.724 0.742
PBEPBEultrafine   -1.859     -1.320 -1.320 -1.320 -0.053       -0.058   -0.608 -0.052   0.677 0.702   0.724 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   0.614 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   0.610 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 0.777 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 0.799 0.814
B97D3 -7.172 -1.560 -1.560 -1.016 -1.016 -1.016 -1.016 0.218 0.218 -1.016 0.218 0.213   -0.352 0.219 0.424 0.911 0.941 0.948 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 -0.296 -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     0.360 0.449
HF MP3         -1.838   -1.651         -0.380   -0.839 -0.158         0.573 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   0.573 0.629
HF MP4   -2.391     -1.825       -0.326     -0.347     -0.114   0.632 0.687   0.646 0.692
MP4=FULL   -2.391     -1.825       -0.326         -0.812 -0.114   0.632 0.687   0.646 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   0.672 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   0.419 0.433
Configuration interaction HF CID   -2.388 -2.388 -1.821 -1.821     -0.500                       0.670 0.717
HF CISD   -2.386 -2.386 -1.819 -1.819     -0.495                       0.696 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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   0.696 0.739
QCISD(T)=FULL         -1.819   -1.630             -0.801 -0.095 0.176 0.672 0.728 0.740 0.696 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   0.670 0.717
HF CCSD         -1.819         -1.630   -0.329   -0.801 -0.095 0.176 0.672 0.728 0.740 0.696 0.739
CCSD=FULL         -1.819         -1.630   -0.329   -0.801 -0.095 0.176 0.672 0.728 0.740 0.696 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 0.696 0.739
CCSD(T)=FULL         -1.819             -0.329   -0.801 -0.095 0.176 0.672 0.728 0.740 0.696 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

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 -0.339 -0.331     -2.514 -2.514 -0.902 -0.902 -2.514 -2.514
ROHF -0.339 -0.331                
density functional LSDA 1.320 1.334                
BLYP 0.865 0.888                
B1B95 0.637 0.653                
B3LYP 0.910 0.927     -1.495 -1.495 0.210 0.210 -1.495 -1.495
B3LYPultrafine 0.910 0.927                
B3PW91 0.747 0.763                
mPW1PW91 0.644 0.660                
M06-2X 0.596 0.634                
PBEPBE 0.724 0.742                
PBEPBEultrafine 0.724 0.742                
PBE1PBE 0.614 0.627                
HSEh1PBE 0.610 0.628                
TPSSh 0.777 0.792                
wB97X-D 0.799 0.814     -1.546 -1.546 0.139 0.139 -1.546 -1.546
B97D3 0.948 0.971                
Moller Plesset perturbation MP2         -2.347 -2.347 -0.643 -0.643 -2.347 -2.347
ROMP2 0.360 0.449                
MP3 0.573 0.629                
MP3=FULL 0.573 0.629                
MP4 0.646 0.692                
MP4=FULL 0.646 0.692                
B2PLYP=FULL 0.672 0.710                
B2PLYP=FULLultrafine 0.419 0.433                
Configuration interaction CID 0.670 0.717                
CISD 0.696 0.739                
Quadratic configuration interaction QCISD(T) 0.696 0.739                
QCISD(T)=FULL 0.696 0.739                
Coupled Cluster CCD 0.670 0.717                
CCSD 0.696 0.739                
CCSD=FULL 0.696 0.739                
CCSD(T) 0.696 0.739                
CCSD(T)=FULL 0.696 0.739                
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.