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 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

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
hartree fock HF -8.382 -2.606 -2.606 -2.062 -2.062 -2.062 -2.062 -0.902 -0.902 -2.062 -0.906 -1.373 -0.901 -0.720 -0.342 -0.331 -0.330
ROHF   -2.606 -2.606   -2.062 -2.062 -2.062 -0.902       -1.373 -0.901        
density functional LSDA -7.314 -1.327 -1.327 -0.766 -0.766 -0.766 -0.766 0.556 0.556 -0.766   -0.017 0.557   1.290    
SVWN   -1.327     -0.766   -0.766       0.551            
BLYP -7.377 -1.802 -1.802 -1.255 -1.255 -1.255 -1.255 0.058 0.058 -1.255   -0.534 0.058        
B1B95 -7.415 -1.811 -1.811 -1.277 -1.277 -1.277 -1.277 -0.039 -0.039 -1.277   -0.584 -0.040   0.624    
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
B3LYPultrafine         -1.046                     0.909  
B3PW91 -7.316 -1.611 -1.611 -1.082 -1.082 -1.082 -1.082 0.117 0.117 -1.082   -0.401 0.117        
mPW1PW91 -7.418 -1.704 -1.707 -1.178 -1.175 -1.175 -1.175 0.015 0.013 -1.178   -0.494 0.016        
M06-2X     -1.294   -1.420                        
PBEPBE -7.597 -1.859 -1.859 -1.320 -1.320 -1.320 -1.320 -0.053 -0.053 -1.320   -0.608 -0.052        
PBE1PBE         -1.249                        
HSEh1PBE   -2.029     -1.254   -1.493           -0.283        
TPSSh         -0.958   -0.958     -0.958     0.170        
wB97X-D     -1.632   -1.104       0.139       0.140     0.811  
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
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   0.343 0.438  
MP2=FULL   -2.444     -1.886 -1.710 -1.710 -0.643 -0.460     -0.937 -0.291        
HF MP3         -1.838   -1.651                    
MP3=FULL         -1.838   -1.651                    
HF MP4   -2.391     -1.825                     0.687  
B2PLYP         -1.370               -0.012        
Configuration interaction HF CID         -1.821     -0.500                  
HF CISD   -2.386     -1.819                        
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
Quadratic configuration interaction HF QCISD   -2.386   -1.819 -1.819 -1.630 -1.630 -0.495       -0.801 -0.095        
HF QCISD(T)         -1.819             -0.801 -0.095        
Coupled Cluster HF CCD   -2.388 -2.388 -1.821 -1.821 -1.638 -1.638 -0.500       -0.810 -0.104   0.657 0.712  
HF CCSD         -1.819                        
HF CCSD(T)         -1.819             -0.801 -0.095   0.672 0.728  
CCSD(T)=FULL         -1.819                        
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

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
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.