return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity

Calculated Electron Affininty for BH4 (borohydride)

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  
PM6  
composite G2 3.182
G3 3.146
G3B3 3.154
G4 3.172
CBS-Q 3.159

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 0.234 2.306 2.306 2.275 2.156 2.019 2.294 2.382 2.238 1.936 2.252 2.139 2.209 2.252 2.234
density functional LSDA 1.088 3.294 3.294 3.246 3.150 3.065 3.557 3.608 3.512 3.022   3.292 3.522 3.576  
SVWN   3.294     3.149   3.558                
BLYP 0.673 2.613 2.613 2.579 2.491 2.408 2.957 2.985 2.896 2.375   2.643 2.908    
B3LYP 0.958 2.902 2.902 2.864 2.765 2.670 3.124 3.185 3.083 2.625 3.128 2.874 3.086 3.149 3.146
B3LYPultrafine         2.766                   3.147
B3PW91 0.950 2.947 2.947 2.891 2.780 2.675 3.051 3.114 3.004 2.621   2.840 2.998    
mPW1PW91 0.931 2.927 2.927 2.871 2.756 2.645 3.024 3.077 2.962 2.588   2.808 2.956    
M06-2X     7.035   2.795                    
PBEPBE 0.699 2.740 2.740 2.690 2.584 2.487 2.978 3.000 2.897 2.442   2.701 2.905    
PBE1PBE         2.718                    
HSEh1PBE   1.933     1.777   2.079           2.019    
TPSSh         2.764   3.030     2.610     2.957    
wB97X-D     3.013   2.854   3.125   3.097   3.128 3.235 3.082   3.125
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 0.366 2.567 2.567 2.557 2.507 2.488 2.835 2.906 2.898 2.558 2.883 2.773 3.014 3.022  
MP2=FULL 0.367 2.567 2.567 2.557 2.509 2.490 2.837 2.909 2.901 2.567   2.775 3.043    
MP3         2.508                    
MP3=FULL         2.511   2.855                
MP4   2.586     2.535       2.967       2.167    
B2PLYP         2.653               3.015    
Configuration interaction CID   2.542 2.542 2.527 2.469     2.848              
CISD   2.541 2.541 2.526 2.474     2.854              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   2.571 2.571 2.560 2.517 2.528 2.865 2.918 2.936 2.608          
QCISD(T)         2.523                    
Coupled Cluster CCD   2.570 2.570 2.560 2.509 2.523 2.854 2.908 2.936 2.602          
CCSD         2.511                    
CCSD(T)         2.521                    
CCSD(T)=FULL         2.524                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 2.188 2.090 2.457 2.393 2.340 2.347
density functional B3LYP 2.919 2.840 3.188 3.137 3.067 3.066
Moller Plesset perturbation MP2 2.510 2.463 2.830 2.820 2.675 2.682
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.