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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for H (Hydrogen atom)

Experimental Electron Affinity is 0.75419 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
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                    
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                        
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         -1.420                        
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        
HSEh1PBE         -1.254                        
Moller Plesset perturbation MP2FC -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  
MP2FU   -2.444     -1.886 -1.710 -1.710 -0.643 -0.460     -0.937 -0.291        
MP3         -1.838                        
MP4   -2.391     -1.825                     0.687  
B2PLYP         -1.370   -1.316                    
Configuration interaction CID         -1.821     -0.500                  
CISD   -2.386     -1.819                        
Quadratic configuration interaction QCISD   -2.386   -1.819 -1.819 -1.630 -1.630 -0.495       -0.801 -0.095        
QCISD(T)         -1.819             -0.801 -0.095        
Coupled Cluster CCD   -2.388 -2.388 -1.821 -1.821 -1.638 -1.638 -0.500       -0.810 -0.104   0.657 0.712  
CCSD         -1.819                        
CCSD(T)         -1.819             -0.801 -0.095   0.672 0.728  
CCSD(T)=FULL         -1.819                        
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 MP2FC -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.