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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  
PM6  
composite G2 10.051
G3 10.045
G3B3 10.325
CBS-Q 10.039
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 9.169 8.724 8.724 8.554 8.254 8.254 8.380 8.402 8.402 8.229 8.415 8.381 8.392 8.403 8.354 8.393 8.404
density functional SVWN   10.621         10.621                    
BLYP 7.702 9.802 9.802 9.600 9.974 9.974 10.183 10.185 10.185 10.022   10.166 10.220        
B1B95 7.874 9.489 9.489 9.306 9.269 9.269   9.783 9.783 9.265   9.404 9.783 9.787 9.414 9.895 9.903
B3LYP 7.931 10.079 10.079 9.869 9.819 9.819 9.979 10.007 10.007 9.808 10.027 9.966 10.017 10.027 9.982 10.020 10.028
B3LYPultrafine         9.819                        
B3PW91 7.946 10.091 10.091 9.299 9.818 9.818 9.938 9.959 9.959 9.798   9.929 9.962        
mPW1PW91 7.879 9.338 9.338 9.134 9.764 9.764 9.890 9.900 9.900 9.742   9.874 9.614        
M06-2X         9.660                        
PBEPBE 7.978 10.046 10.046 9.837 10.202 10.202 10.380 10.439 10.439 10.287   10.203 10.470 10.483     10.487
HSEh1PBE         9.740                        
Moller Plesset perturbation MP2FC 7.436 9.779 9.779 9.565 9.723 9.723 9.872 9.940 9.940 9.923 9.939 9.874 10.126 10.218 9.914 10.162  
MP2FU 7.427 9.781 9.781 9.566 9.741 9.741 9.890 9.955 9.955 9.958   9.883 10.170 10.258      
MP3         9.304                        
MP4         9.609       9.830                
B2PLYP         9.825   9.972                    
Configuration interaction CISD         9.248     9.422                  
Quadratic configuration interaction QCISD   9.690 9.690 9.529   9.732 9.846 9.707 9.707 9.896   9.879          
QCISD(T)                       9.760          
Coupled Cluster CCD   9.183 9.183 8.973 9.380 9.380 9.512 9.625 9.625     9.507 9.761   9.539    
CCSD(T)         9.557             9.716   10.202 9.763 9.753  
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 8.667 6.025 8.203 5.935 8.706 8.696
density functional B3LYP 9.922 9.849 9.822 9.812 10.060 10.023
Moller Plesset perturbation MP2FC 8.893 9.316 9.954 9.454 9.715 9.714
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.