National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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XVIIIon data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for BO2 (Boron dioxide)

Experimental Ionization Energy is 14 ± 1 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM6  
composite G2 12.748
G3 12.746
G3MP2 12.798
G4 12.991
CBS-Q 12.716

Ionization Energies 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 8.486 11.849 11.849 12.084 12.286 12.286 12.407 12.300 12.300 12.286 12.352 12.255 12.364 12.388 5.275 12.387
ROHF   13.235 13.235   13.495 13.495 13.625 13.528       13.473 13.558      
density functional LSDA 10.216 13.001 13.001 13.352 13.304 13.304 13.544 13.481 13.481 13.295   13.314 13.512   13.527  
SVWN                     13.549          
BLYP   12.050 12.050 12.402 12.356 12.356 12.277 12.533 12.533 12.340   12.378 12.587      
B1B95 9.712 12.477 12.477 12.792 12.655 12.771 12.968 12.874 12.874 12.749   12.773 12.787   12.822  
B3LYP 9.730 12.531 12.531 12.872 12.845 12.845 13.084 12.986 12.986 12.828 13.071 12.853 13.034   13.062 13.076
B3LYPultrafine         12.845                     13.076
B3PW91   12.606 12.606 12.907 12.880 12.880 13.067 12.990 12.990 12.854   12.885 13.016      
mPW1PW91 9.804 12.601 12.635 12.926 12.874 12.874 13.064 12.977 13.007 12.879   12.880 13.005   13.074  
M06-2X     13.107                          
PBEPBE   12.230 12.230 12.546 12.497 12.497 12.743 12.640 12.640 12.474   12.519 12.684   12.730 12.733
PBE1PBE         12.860                      
TPSSh         12.635   12.827     12.607     12.776      
wB97X-D     12.736   13.019       13.106       13.110     13.138
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   12.529 12.529 13.067 13.253 13.253 13.471 13.330 13.329   13.433 13.221 13.681   13.573  
MP2=FULL 8.861 12.530     13.253 13.253 13.471 13.334 13.334     13.223     13.574  
MP3         13.005   13.005                  
MP3=FULL         13.006   13.182                  
MP4         12.777               13.153      
B2PLYP                         12.943      
B2PLYP=FULL   12.322     12.707   12.929                  
Configuration interaction CID         12.977                      
CISD         12.756                      
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   11.946     12.640 12.640   12.697       12.598        
QCISD(T)         12.406                      
Coupled Cluster CCD                       13.014        
CCSD         12.602                      
CCSD(T)         12.419                      
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 12.069 12.266 11.998 12.285 12.066 12.063
density functional B3LYP 12.954 12.895 12.912 12.935 13.019 12.999
Moller Plesset perturbation MP2 13.077 13.282 13.168 13.373 13.219 13.225
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.