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XVII.C.1.

Calculated Ionization Energy for BC (boron monocarbide)

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  
PM3  
PM6  
composite G2 10.354
G3 10.446
G3B3 10.750
CBS-Q 10.384

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
hartree fock HF 8.848 8.694 8.694 8.553 11.122 11.122 11.263 11.281 11.281 11.109 11.312 11.229 11.272 11.292 11.248 11.279 11.293
density functional LSDA 8.982 11.279 11.279 11.106 11.095 11.095 11.267 11.293 11.293 11.114   11.268 11.295   11.308 11.299  
SVWN   11.279         11.267                    
BLYP 8.332 10.528 10.528 10.362 10.329 10.329 10.527 10.519 10.519 10.357   10.514 10.535        
B1B95 8.848 10.543 10.543 10.376 10.366 10.366   10.892 10.892 10.389   10.535 10.886   10.567 11.001  
B3LYP 8.882 11.100 11.100 10.930 10.901 10.901 11.075 11.089 11.089 10.918 11.110 11.072 11.093 11.103 11.112 11.101 11.105
B3LYPultrafine         10.901                        
B3PW91 8.975 11.199 11.199 10.445 10.981 10.981 11.122 11.132 11.132 10.981   11.122 11.127        
mPW1PW91 9.004 10.523 10.523 10.362 11.006 11.006 11.153 11.153 11.153 11.003   11.144 10.858        
M06-2X         11.079                        
PBEPBE 8.638 10.811 10.811 10.640 10.593 10.593 10.766 10.812 10.812 10.652   10.585 10.820        
PBE1PBE         10.959                        
HSEh1PBE         10.944                        
TPSSh             10.991                    
Moller Plesset perturbation MP2 7.808 10.082 10.082 10.319 10.390 10.390 10.575 10.610 10.610 10.561 10.616 10.614 10.732 10.776 10.684 10.758  
MP2=FULL 7.801 10.078 10.078 9.913 10.398 10.398 10.583 10.614 10.614 10.571   10.612 10.744 10.799   10.769  
MP3         10.356                        
MP3=FULL         10.370   10.547                    
MP4         10.031               10.443        
B2PLYP         9.825                        
Configuration interaction CISD         10.400     10.615                  
Quadratic configuration interaction QCISD   10.102 10.102 9.957   10.395 10.561 10.421 10.421 10.604   10.600          
QCISD(T)                       10.246          
Coupled Cluster CCD   9.885 9.885 9.734 10.323 10.323 10.497 10.614 10.614     10.532 10.731   10.607    
CCSD         10.389                        
CCSD(T)         10.026             10.261 10.429 10.880 10.335 10.452  

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 8.763 8.849 10.944 8.790 8.703 8.692
density functional B3LYP 11.099 11.026 11.003 10.987 11.122 11.084
Moller Plesset perturbation MP2 9.512 10.163 10.786 10.160 10.126 10.114
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.