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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.
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Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM6  
composite G2 2.599
G3 2.581
G3B3 2.585
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1.356 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 1.414 1.524 1.509 1.497 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 3.084   2.832
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 2.467   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 2.500 1.955 2.345 2.463 2.614 2.598 2.591 2.345
B3LYPultrafine         1.546                         2.598    
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     1.592   1.473                              
PBEPBE -3.679 1.471 1.471 1.479 1.370 1.370 2.442 1.959 1.959 1.451     2.317 1.775 2.157         2.157
PBE1PBE         1.467                              
HSEh1PBE   1.583     1.459   2.411               2.190          
TPSSh         1.483   2.411     1.541         2.190          
wB97X-D     1.699   1.591   2.550   2.166     2.482   2.550 2.329     2.549    
B97D3   1.602     1.491   2.558   2.112   2.561       2.300     2.561    
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 cc-pV(T+d)Z
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 2.268 1.574 2.123 2.303 2.311 2.414 2.443 2.123
MP2=FULL -4.658 0.971 0.971 1.016 1.123 1.123 2.181 1.767 1.767 1.387       1.577 2.117 2.304   2.404 2.442  
ROMP2 -7.687 -4.142 -4.142 -4.132 -5.907 -5.907 -5.135 -5.919 -5.919 -7.094       -5.650 -6.923   -5.472      
MP3         1.279                              
MP3=FULL         1.276   2.273                          
MP4   1.086     1.261       1.920           2.284          
B2PLYP         1.345                   2.206          
Configuration interaction CID   0.977 0.977 1.070 1.163     1.762           1.603 2.049          
CISD   0.897 0.897 0.988 1.113     1.719           1.557 2.013          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.849 0.849 0.964 1.173 1.173 2.203 1.817 1.817 1.473       1.643 2.170         2.170
QCISD(T)         1.182                 1.655 2.201   2.408 2.482    
Coupled Cluster CCD   1.017 1.017 1.128 1.282 1.282 2.286 1.911 1.911 1.569       1.743 2.254   2.444 2.505    
CCSD(T)                 1.848 1.515       1.673 2.218 2.380 2.423 2.496 2.507 2.218
CCSD(T)=FULL         1.200                     2.376     2.502  
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 cc-pV(T+d)Z

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         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.