National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BO2 (Boron dioxide)

Experimental Electron Affinity is 4.32 ± 0.19 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 4.593
G3 4.548
G4 4.460
CBS-Q 4.572

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
hartree fock HF -3.741 1.812 1.812 2.619 2.513 2.513 3.121 2.683 2.683 2.503 3.002 2.522 2.857 2.976 10.176 3.049
density functional LSDA -1.107 3.554 3.554 4.230 4.095 4.095 4.951 4.473 4.473 4.122   4.177 4.681   4.935  
SVWN                     4.847          
BLYP   2.530 2.530 3.203 3.070 3.070 4.398 3.458 3.458 3.087   3.172 3.693      
B1B95 -1.858 2.747 2.747 3.423 3.440 3.325 4.075 3.585 3.585 3.330   3.372 3.914   4.177  
B3LYP -1.849 2.859 2.859 3.564 3.439 3.439 4.296 3.771 3.771 3.451 4.166 3.508 3.994   4.277 4.272
B3LYPultrafine         3.439                     4.272
B3PW91   2.969 2.969 3.650 3.520 3.520 4.270 3.808 3.808 3.521   3.572 3.998      
mPW1PW91 -1.794 2.991 2.957 3.639 3.542 3.542 4.290 3.816 3.786 3.508   3.594 4.005   4.238  
M06-2X     3.728                          
PBEPBE   2.757 2.757 3.402 3.260 3.260 4.130 3.598 3.598 3.267   3.353 3.810   4.120 4.105
PBE1PBE         3.475                      
TPSSh         3.319   4.087     3.313     3.796      
wB97X-D     3.015   3.619       3.886       4.079     4.325
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
Moller Plesset perturbation MP2   2.877 2.877 3.776 3.906 3.906 4.752 4.129 4.129   4.559 3.918 4.628   4.914  
MP2=FULL -2.703 2.878     3.911 3.911 4.757 4.137 4.137     3.923     4.889  
MP3         3.569                      
MP3=FULL         3.572   4.318                  
MP4         3.610               4.352      
B2PLYP                         4.089      
Configuration interaction CID         3.422                      
CISD         3.348                      
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
Quadratic configuration interaction QCISD   2.158     3.250 3.250   3.461       3.266        
QCISD(T)         3.315                      
Coupled Cluster CCD                       3.566        
CCSD         3.350                      
CCSD(T)         3.310                      
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

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 2.939 2.868 2.955 2.935 2.933 2.935
density functional B3LYP 3.958 3.829 3.981 3.915 4.032 4.020
Moller Plesset perturbation MP2 4.275 4.349 4.340 4.451 4.323 4.325
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.