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Calculated Ionization Energy for BO (boron monoxide)

20 09 09 14 00
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
composite G4 13.089

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 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 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 13.289
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 13.175 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     12.924 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 12.796   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 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 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 12.143 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 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   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies 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 13.744 13.488 13.617 13.447 13.646 13.628     13.279
density functional B3LYP 13.463 13.321 13.353 13.301 13.412 13.378     13.223
PBEPBE                 12.969
Moller Plesset perturbation MP2 12.546 12.742 12.461 12.728 12.440 12.424     12.776
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.