National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 BO (boron monoxide)

Experimental Ionization Energy is 13.3 ± 0.5 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 13.014
G3 13.171
G4 13.089
CBS-Q 13.064

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 aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 11.298 13.285 13.285 13.408 13.239 13.239 13.348 13.246 13.246 13.192 13.305 13.266 13.275 13.276 13.338 13.291 13.278 13.275
density functional SVWN   13.231     13.281   13.462       13.440              
BLYP 10.605 12.629 12.629 12.731 12.693 12.693 12.905 12.805 12.805 12.683   12.794 12.842         12.842
B1B95 10.950 12.902 12.902 12.997 12.866 12.924 13.077 12.985 12.985 12.896   12.996 12.948         12.948
B3LYP 11.053 13.046 13.046 13.155 13.092 13.092 13.271 13.174 13.174 13.074 13.233 13.175 13.207 13.225 13.296 13.234 13.230 13.207
B3LYPultrafine         13.092                     13.234    
B3PW91 11.153 13.118 13.118 13.223 13.155 13.155 13.299 13.208 13.208 13.130   13.217 13.238         13.238
mPW1PW91 11.202 13.133 13.156 13.267 13.166 13.166 13.314 13.215 13.237 13.161   13.230 13.248         13.248
M06-2X     13.181   13.181                          
PBEPBE 10.768 12.781 12.781 12.880 12.833 12.833 13.017 12.918 12.918 12.815   12.924 12.952         12.952
PBE1PBE         13.135                          
HSEh1PBE   13.101     13.128   13.278           13.213          
TPSSh         13.039   13.183     13.017     13.131          
wB97X-D     12.984   12.993       13.026       13.057     13.081    
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
Moller Plesset perturbation MP2 9.496 12.143 12.143 12.304 12.559 12.559 12.723 12.657 12.657 12.637 12.699 12.632 12.758 12.812 12.790 12.807 12.827 12.758
MP2=FULL 9.493 12.143     12.564 12.564 12.728 12.664 12.664     12.635   12.834 12.795      
MP3         13.015                          
MP3=FULL         13.016   13.155                      
MP4         12.123               12.420          
B2PLYP         12.810               12.955          
Configuration interaction CID         12.984     13.042                    
CISD         12.924                          
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
Quadratic configuration interaction QCISD   12.174     12.515 12.515 12.665 12.656 12.656     12.608 12.826         12.826
QCISD(T)         12.747                          
Coupled Cluster CCD         12.920     12.991       12.972            
CCSD(T)         12.709               12.917         12.917
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

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 13.744 13.488 13.617 13.447 13.646 13.628
density functional B3LYP 13.463 13.321 13.353 13.301 13.412 13.378
Moller Plesset perturbation MP2 12.546 12.742 12.461 12.728 12.440 12.424
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.