return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

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
G3B3 13.150
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) 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 11.298 13.285 13.285 13.408 13.239 13.239 13.348 13.246 13.246 13.192   13.305 13.279 13.266 13.275 13.276 13.338 13.291 13.278 13.275
density functional 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     12.971   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 13.223 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     13.240   13.181                              
PBEPBE 10.768 12.781 12.781 12.880 12.833 12.833 13.017 12.918 12.918 12.815     12.969 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   13.131   13.026     13.073   13.131 13.057     13.081    
B97D3   12.660     12.687   12.835   12.744   12.802       12.777     12.812    
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 9.496 12.143 12.143 12.304 12.559 12.559 12.723 12.657 12.657 12.637   12.699 12.776 12.632 12.758 12.812 12.790 12.807 12.827 12.758
MP2=FULL 9.493 12.143 12.143 12.303 12.564 12.564 12.728 12.664 12.664 12.651       12.635 12.775 12.834 12.795   12.850  
MP3         13.015                              
MP3=FULL         13.016   13.155                          
MP4   11.336     12.123       12.287           12.420          
B2PLYP         12.810                   12.955          
Configuration interaction CID   12.759 12.759 12.903 12.984     13.042                        
CISD   12.692 12.692 12.829 12.924     12.996                        
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   12.174 12.174 12.283 12.515 12.515 12.665 12.656 12.656 12.678       12.608 12.826         12.826
QCISD(T)         12.747                 12.790 12.883   12.946 12.936    
Coupled Cluster CCD   12.664 12.664 12.807 12.920 12.920 13.064 12.991 12.991 12.987       12.972 13.103   13.119 13.146    
CCSD(T)         12.709                 12.776 12.917 12.980 12.934 12.968 12.996 12.917
CCSD(T)=FULL         12.713                     12.997     13.013  
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

Ionization Energies 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         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.