return to home page

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

Calculated Electron Affininty for BO (boron monoxide)

Experimental Electron Affinity is 2.832 ± 0.091 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 G4 2.610
CBS-Q 2.563

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 cc-pV(T+d)Z
hartree fock HF -4.722 0.700 0.700 0.727 0.553 0.553 1.418 1.081 1.081 0.611 1.372 0.940 1.237 1.325 1.432 1.420 1.408 1.237
ROHF -4.460 0.856 0.856 0.873 0.651 0.651 1.508 1.176 1.176 0.704   1.036 1.327   1.524 1.509   1.327
density functional LSDA -3.131 2.068 2.068 2.089 1.991 1.991 3.074 2.640 2.640 2.091   2.413 2.832   3.089     2.832
SVWN   2.068     1.991   3.074                      
BLYP -3.717 1.375 1.375 1.396 1.296 1.296 2.462 1.936 1.936 1.400   1.721 2.156         2.156
B1B95 -3.489 1.552 1.552 1.573 1.502 1.444 2.414 1.997 1.997 1.520   1.838 2.231   2.494     2.231
B3LYP -3.442 1.649 1.649 1.665 1.546 1.546 2.599 2.150 2.150 1.638 2.508 1.955 2.345 2.463 2.614 2.598 2.591 2.345
B3LYPultrafine         1.546                          
B3PW91 -3.465 1.646 1.646 1.651 1.526 1.526 2.451 2.078 2.078 1.597   1.907 2.243         2.243
mPW1PW91 -3.499 1.643 1.620 1.622 1.515 1.515 2.439 2.056 2.035 1.559   1.893 2.221         2.221
M06-2X         1.473                          
PBEPBE -3.679 1.471 1.471 1.479 1.370 1.370 2.442 1.959 1.959 1.451   1.775 2.157         2.157
PBE1PBE         1.467                          
HSEh1PBE         1.459                          
TPSSh             2.411                      
Moller Plesset perturbation MP2 -4.660 0.967 0.967 1.012 1.124 1.124 2.182 1.761 1.761 1.396 2.119 1.574 2.123 2.303 2.311 2.414 2.443 2.123
MP2=FULL   0.971     1.123 1.123 2.181 1.767 1.767     1.577   2.304        
MP3         1.279                          
MP3=FULL         1.276   2.273                      
MP4         1.261               2.284          
B2PLYP         1.345               2.206          
Configuration interaction CID         1.163     1.762                    
CISD         1.113                          
Quadratic configuration interaction QCISD   0.849     1.173 1.173 2.203 1.817 1.817     1.643 2.170         2.170
QCISD(T)         1.182                          
Coupled Cluster CCD         1.282     1.911       1.743            
CCSD(T)                 1.848       2.218         2.218

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 1.357 1.210 1.409 1.292 1.289 1.299
density functional B3LYP 2.352 2.214 2.415 2.316 2.288 2.279
Moller Plesset perturbation MP2 1.781 1.825 1.889 1.952 1.681 1.695
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.