National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 1.420
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 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           2.411                  
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   1.583     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 2.464   2.300     2.561     2.562
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 cc-pV(T+d)Z daug-cc-pVTZ
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 -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            
B2PLYP=FULLultrafine         1.345               1.770 2.205     2.468      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 1.357 1.210 1.409 1.292 1.289 1.299     1.356
density functional B3LYP 2.352 2.214 2.415 2.316 2.288 2.279     2.500
PBEPBE                 2.317
Moller Plesset perturbation MP2 1.781 1.825 1.889 1.952 1.681 1.695     2.268
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.