National Institute of Standards and Technology
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 H2 (Hydrogen diatomic)

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 AM1  
PM3  
composite G2 -3.413
G3 -3.052
G3B3 -3.097
G4 -3.155

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 cc-pV(T+d)Z
hartree fock HF -11.484 -5.034 -5.034 -4.552 -4.552 -4.639 -4.639 -3.644 -3.692 -4.639 -3.701 -3.976 -3.675 -3.498 -1.643 -1.415 -1.278 -3.675
density functional LSDA -10.563 -4.193 -4.193 -3.694 -3.694 -3.746 -3.746 -2.613 -2.635 -3.746   -3.034 -2.642   -0.810     -2.642
SVWN   -4.193     -3.694   -3.746       -2.642              
BLYP -10.175 -4.570 -4.570     -4.190 -4.190 -3.141 -3.167 -4.190   -3.509 -3.173         -3.173
B1B95   -4.714 -4.714 -4.258 -4.258 -4.316 -4.316 -3.369 -3.322 -4.316   -3.650 -3.329 -3.121   -1.176 -1.027 -3.329
B3LYP -10.271 -4.506 -4.506 -4.047 -4.047 -4.107 -4.107 -3.061 -3.090 -4.107 -3.097 -3.422 -3.096 -2.883 -1.195 -1.029 -0.910 -3.096
B3LYPultrafine         -4.047                     -1.029    
B3PW91 -10.407 -4.497 -4.497 -4.038 -4.038 -4.093 -4.093 -3.084 -3.104 -4.093   -3.441 -3.106         -3.106
mPW1PW91 -10.494 -4.542 -4.548 -4.084 -4.078 -4.134 -4.134 -3.121 -3.148 -4.140   -3.476 -3.142         -3.142
M06-2X     -4.371   -4.371                          
PBEPBE -10.392 -4.578 -4.578 -4.120 -4.120 -4.168 -4.168 -3.097 -3.115 -4.168   -3.476 -3.118 -2.857   -0.978 -0.858 -3.118
PBE1PBE         -4.118                          
HSEh1PBE   -4.588     -4.114   -4.172           -3.155          
TPSSh         -3.970   -4.023     -4.023     -3.130          
wB97X-D     -4.611   -4.153       -3.220       -3.228     -1.473    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 -11.842 -5.242 -5.242 -4.743 -4.743 -4.814 -4.814 -3.747 -3.703 -4.815 -3.726 -4.009 -3.583 -3.314 -1.569 -1.357 -1.231 -3.583
MP2=FULL -11.842 -5.242 -5.242 -4.743 -4.743 -4.814 -4.814 -3.746 -3.703 -4.814   -4.009 -3.583 -3.314 -1.569 -1.357 -1.231  
MP3         -4.806                          
MP3=FULL         -4.806   -4.870                      
MP4   -5.337     -4.824       -3.692       -3.520          
B2PLYP         -4.353               -3.339          
Configuration interaction CID   -5.352 -5.352 -4.837 -4.837     -3.738                    
CISD     -5.348 -4.832 -4.832     -3.725                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -5.349 -5.350 -4.832 -4.832 -4.891 -4.891 -3.725 -3.692 -4.891   -4.021 -3.521     -1.342   -3.521
QCISD(T)         -4.831 -4.889 -4.889 -3.722       -4.017 -3.510     -1.337   -3.510
Coupled Cluster CCD   -5.352 -5.352 -4.837 -4.837 -4.898 -4.898 -3.738 -3.699 -4.898   -4.030 -3.530     -1.346   -3.530
CCSD         -4.832 -4.891   -3.725                    
CCSD(T)         -4.831 -4.889 -4.889 -3.722       -4.017 -3.510 -3.239   -1.337 -1.214 -3.510
CCSD(T)=FULL         -4.831                 -3.239     -1.214  
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 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 -4.989 -4.989 -3.644 -3.644 -4.989 -4.989
density functional B3LYP -4.465 -4.465 -3.061 -3.061 -4.465 -4.465
Moller Plesset perturbation MP2 -5.189 -5.189 -3.746 -3.746 -5.189 -5.189
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.