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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  
PM3  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 2.215 2.139 2.209 2.222 2.252 2.234 2.234
ROHF   2.370 2.370 2.338 2.225 2.096 2.500 2.456 2.323     2.335   2.228 2.307 2.322 2.347 2.334 2.335
density functional LSDA   3.294 3.294 3.246 3.149 3.065 3.557 3.608 3.512 3.022   3.566   3.291 3.522   3.576 3.580  
BLYP   2.613 2.613 2.579 2.491 2.408 2.957 2.985 2.896 2.375   2.957   2.643 2.908   2.993 2.992  
B1B95   2.861 2.861 2.822 2.719 2.719 3.012 3.070 2.963 2.571   2.998   2.795 2.958   3.018 3.012  
B3LYP   2.902 2.902 2.864 2.765 2.670 3.124 3.185 3.083 2.625   3.128 3.108 2.874 3.086 3.118 3.149 3.146 3.148
B3LYPultrafine   2.902     2.766 2.671 3.124 3.186       3.128   2.875 3.086   3.150 3.147  
B3PW91   2.947 2.947 2.891 2.780 2.675 3.051 3.114 3.004 2.621   3.038   2.840 2.998   3.045 3.046  
mPW1PW91   2.927 2.927 2.871 2.756 2.645 3.024 3.077 2.962 2.588   2.998   2.808 2.956   3.005 3.008  
M06-2X 1.039 2.905 2.905 2.916 2.795 2.702 3.082 3.121 3.013 2.666   3.040   2.897 3.028   3.104 3.067  
PBEPBE   2.740 2.740 2.690 2.584 2.487 2.978 3.000 2.897 2.442   2.954 2.934 2.701 2.905   2.984 2.984  
PBEPBEultrafine   2.741     2.585 2.488 2.979 3.000       2.954   2.701 2.906   2.985 2.984  
PBE1PBE   2.889 2.889 2.835 2.718 2.718 2.993 3.049 2.932 2.549   2.970   2.780 2.928   2.984 2.981  
HSEh1PBE   2.875 2.875 2.825 2.709 2.598 2.989 3.050 2.934 2.541   2.973   2.775 2.931   2.984 2.982  
TPSSh   2.919 2.919 2.875 2.764 2.668 3.030 3.051 2.954 2.610   2.994   2.817 2.957 2.981 3.010 3.013 3.010
wB97X-D   3.013 3.013 2.964 2.854 2.748 3.125 3.208 3.097 2.694   3.128   3.235 3.082 3.106 3.131 3.125 3.127
B97D3                     3.053                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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 3.029 2.773 3.014 3.078 3.022 3.086 3.115
MP2=FULL 0.367 2.567 2.567 2.557 2.509 2.490 2.837 2.909 2.901 2.567   2.885   2.775 3.043 3.082 3.025 3.103 3.119
ROMP2 0.379 2.574 2.574 2.563 2.508 2.485 2.832 2.905 2.891 2.550   2.877   2.767 3.000   3.012    
MP3         2.508   2.449         2.916   2.827 3.056        
MP3=FULL   2.572 2.572 2.562 2.511 2.517 2.855 2.918 2.940 2.610   2.918   2.829 3.087   3.084 3.137  
MP4   2.586     2.535       2.967     2.950   2.847 3.092   3.115 3.159  
MP4=FULL   2.586     2.538       2.970         2.849 3.124   3.118 3.178  
B2PLYP 0.761 2.764 2.764 2.738 2.653 2.577 2.983 3.055 2.976 2.567   2.999   2.804 3.015   3.061 3.076  
B2PLYP=FULL 0.761 2.764 2.764 2.738 2.654 2.578 2.984 3.056 2.977 2.570   3.000   2.805 3.023   3.062 3.081  
B2PLYP=FULLultrafine 0.732 2.686 2.686 2.649 2.536 2.426 2.798 2.873 2.755 2.363   2.787   2.595 2.743   2.801 2.791  
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2.571 2.571 2.560 2.517 2.528 2.865 2.918 2.936 2.608   2.918   2.825 3.044   3.070 3.102  
QCISD(T)         2.523     2.936       2.939   2.837 3.076   3.103 3.143  
QCISD(T)=FULL         2.527   2.885             2.839 3.108 3.136 3.105 3.162 3.166
QCISD(TQ)         2.518   2.878             2.836 3.073   3.100    
QCISD(TQ)=FULL         2.521                       3.103 3.158  
Coupled Cluster CCD   2.570 2.570 2.560 2.509 2.523 2.854 2.908 2.936 2.602   2.914   2.826 3.043   3.070 3.102  
CCSD         2.511         2.604   2.915   2.823 3.041 3.088 3.067 3.099 3.114
CCSD=FULL         2.514         2.613   2.917   2.825 3.072 3.092 3.070 3.117 3.118
CCSD(T)         2.521 2.533   2.934       2.938   2.836 3.075 3.130 3.102 3.142 3.160
CCSD(T)=FULL         2.524             2.940   2.838 3.107 3.135 3.104 3.161 3.164
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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
wB97X-D         2.972 2.893 3.249 3.204 3.117 3.119
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.