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Calculated Electron Affininty for BH4 (borohydride)

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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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 2.222 2.252 2.234 2.234 2.235
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 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 2.701 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 3.078 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 0.761 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    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.188 2.090 2.457 2.393 2.340 2.347     2.215
density functional B3LYP 2.919 2.840 3.188 3.137 3.067 3.066     3.108
PBEPBE                 2.934
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     3.029
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.