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

Calculated Electron Affininty for BH3 (boron trihydride)

Experimental Electron Affinity is 0.038 ± 0.015 eV
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.
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 PM6  
composite G2 0.153
G3 0.219
G3B3 0.191
G4 0.339
CBS-Q 0.155

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 -5.342 -1.246 -1.246 -1.385 -1.474 -1.478 -0.709 -1.004 -1.005 -1.492 -0.832 -1.048 -0.893 -0.827 -0.651 -0.643 -0.621
density functional LSDA -4.152 -0.078 -0.078 -0.210 -0.236 -0.227 0.761 0.400 0.409 -0.216   0.269 0.553   0.846 0.846  
BLYP -4.600 -0.860 -0.860 -0.986 -1.022 -1.018 0.061 -0.364 -0.367 -1.004   -0.507 -0.222        
B1B95 -4.573 -0.737 -0.737 -0.872 -0.931 -0.913 -0.016 -0.456 -0.362 -0.910   -0.455 -0.267   0.049    
B3LYP -4.469 -0.678 -0.678 -0.813 -0.857 -0.854 0.105 -0.254 -0.250 -0.848 -0.046 -0.367 -0.128 -0.042 0.195 0.196 0.206
B3LYPultrafine         -0.857                        
B3PW91 -4.372 -0.488 -0.488 -0.637 -0.675 -0.671 0.153 -0.148 -0.144 -0.668   -0.238 -0.037        
mPW1PW91 -4.392 -0.482 -0.497 -0.645 -0.669 -0.665 0.146 -0.156 -0.166 -0.679   -0.237 -0.044        
PBEPBE -4.449 -0.550 -0.549 -0.683 -0.711 -0.706 0.248 -0.128 -0.132 -0.695   -0.242 0.007        
PBE1PBE         -0.697                        
TPSSh             0.054                    
Moller Plesset perturbation MP2 -5.449 -1.117 -1.117 -1.236 -1.234 -1.200 -0.335 -0.613 -0.557 -1.062 -0.417 -0.608 -0.334 -0.228 -0.100 -0.095 -0.127
MP2=FULL -5.450 -1.116 -1.116 -1.235 -1.230 -1.197 -0.333 -0.608 -0.551 -1.058   -0.605 -0.333 -0.226     -0.134
MP3         -1.223                        
MP3=FULL         -1.219   -0.336                    
MP4   -1.092     -1.200       -0.520                
Configuration interaction CID   -1.105 -1.105 -1.222 -1.236     -0.634                  
CISD     -1.096 -1.214 -1.224     -0.622                  
Quadratic configuration interaction QCISD   -1.078 -4.880 -1.192 -1.197 -1.176 -0.326 -0.579 -0.543 -1.034   -0.588 -0.321        
QCISD(T)         -1.184             -0.567 -0.272   -0.032 0.002  
Coupled Cluster CCD   -1.089 -1.089 -1.204 -1.213 -1.192 -0.352 -0.596 -0.557 -1.055   -0.601 -0.339   -0.107 -0.117  
CCSD(T)         -1.185             -0.567 -0.273   -0.033 -0.000  
CCSD(T)=FULL         -1.180                        

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 -1.099 -1.163 -0.866 -0.929 -0.929 -0.922
density functional B3LYP -0.421 -0.457 -0.201 -0.231 -0.222 -0.225
Moller Plesset perturbation MP2 -0.874 -0.891 -0.608 -0.621 -0.681 -0.674
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.