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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 -3.051
G3B3 -3.097
G4 -3.155
CBS-Q -3.051

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 -2.642 -3.034 -2.642   -0.810 -0.655   -2.642
SVWN   -4.193     -3.694 -3.746 -3.746 -2.613 -2.635 -3.746 -2.642 -3.034 -2.642   -0.809 -0.655    
BLYP -10.175 -4.570 -4.570     -4.190 -4.190 -3.141 -3.167 -4.190 -3.173 -3.509 -3.173   -1.236 -1.075   -3.173
B1B95 -10.542 -4.718 -4.718 -4.262 -4.262 -4.342 -4.319 -3.377 -3.329 -4.319 -3.336 -3.652 -3.336 -3.121 -1.359 -1.184 -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   -4.506     -4.047 -4.107 -4.107 -3.061     -3.097 -3.422 -3.096   -1.195 -1.029    
B3PW91 -10.407 -4.497 -4.497 -4.038 -4.038 -4.093 -4.093 -3.084 -3.104 -4.093 -3.111 -3.441 -3.106   -1.180 -1.004   -3.106
mPW1PW91 -10.494 -4.542 -4.548 -4.084 -4.078 -4.134 -4.134 -3.121 -3.147 -4.140 -3.155 -3.476 -3.143   -1.216 -1.035   -3.142
M06-2X -10.726 -4.889 -4.371 -4.371 -4.371 -4.442 -4.442 -3.357 -3.398 -4.442 -3.405 -3.772 -3.390   -1.499 -2.136    
PBEPBE -10.392 -4.578 -4.578 -4.120 -4.120 -4.168 -4.168 -3.097 -3.115 -4.168 -3.123 -3.476 -3.118 -2.857 -1.146 -0.978 -0.858 -3.118
PBEPBEultrafine   -4.578     -4.120 -4.168 -4.168 -3.097     -3.123 -3.476 -3.117   -1.147 -0.979    
PBE1PBE -10.605 -4.590 -4.590 -4.118 -4.118 -4.203 -4.176 -3.145 -3.167 -4.176 -3.174 -3.503 -3.166   -1.227 -1.047    
HSEh1PBE -10.574 -4.588 -4.588 -4.114 -4.114 -4.172 -4.172 -3.132 -3.154 -4.172 -3.161 -3.497 -3.155   -1.210 -1.031    
TPSSh   -4.416 -4.416 -3.970 -3.970 -4.023 -4.023 -3.112   -4.023 -3.141 -3.422 -3.130   -1.276 -1.095    
wB97X-D     -4.611   -4.153   -4.213   -3.220   -3.227 -3.652 -3.228     -1.473    
B97D3   -4.509             -3.190             -0.573    
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 -3.584 -3.313 -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 -3.726 -4.009 -3.584 -3.313 -1.570 -1.357 -1.231  
MP3         -4.806   -4.870       -3.726 -4.018 -3.541          
MP3=FULL         -4.806   -4.870       -3.726 -4.018 -3.541          
MP4   -5.417     -4.824       -3.692   -3.719 -4.018 -3.520   -1.547 -1.340    
MP4=FULL   -5.417     -4.824       -3.692     -4.018 -3.520   -1.547 -1.340    
B2PLYP   -4.832 -4.832 -4.353 -4.353 -4.423 -4.424 -3.365 -3.376 -4.423 -3.389 -3.697 -3.339   -1.409 -1.223    
B2PLYP=FULL   -4.832 -4.832 -4.353 -4.353 -4.423 -4.423 -3.365 -3.376 -4.423 -3.389 -3.697 -3.339   -1.409 -1.223    
B2PLYP=FULLultrafine   -4.767 -4.767 -4.295 -4.295 -4.368 -4.368 -3.341 -3.390 -4.368 -3.398 -3.692 -3.389   -1.434 -1.243    
Configuration interaction CID   -5.352 -5.352 -4.837 -4.837     -3.738                    
CISD     -5.349 -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 -5.349 -4.832 -4.832 -4.891 -4.891 -3.725 -3.692 -4.891 -3.720 -4.021 -3.521   -1.550 -1.342   -3.521
QCISD(T)         -4.831 -4.889 -4.889 -3.722     -3.714 -4.017 -3.510   -1.544 -1.337   -3.510
QCISD(T)=FULL         -4.831   -4.889         -4.017 -3.510 -3.239 -1.544 -1.337 -1.214  
Coupled Cluster CCD   -5.352 -5.352 -4.837 -4.837 -4.898 -4.898 -3.738 -3.699 -4.898 -3.726 -4.030 -3.530   -1.554 -1.346   -3.530
CCSD         -4.832 -4.891   -3.725   -4.891 -3.720 -4.021 -3.521 -3.255 -1.550 -1.343 -1.219  
CCSD=FULL         -4.832         -4.891 -3.720 -4.021 -3.521 -3.255 -1.550 -1.343 -1.219  
CCSD(T)         -4.831 -4.889 -4.889 -3.722   -4.889 -3.714 -4.017 -3.510 -3.239 -1.544 -1.337 -1.214 -3.510
CCSD(T)=FULL         -4.831           -3.714 -4.017 -3.510 -3.239 -1.544 -1.337 -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.