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XVII.C.1.

Calculated Ionization Energy for CP (Carbon monophosphide)

Experimental Ionization Energy is 10.5 ± 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 PM3  
PM6  
composite CBS-Q 10.992

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.116 10.032   9.975 9.686 9.686 9.729 9.723 9.723 9.582 9.693 9.682 9.620 9.668 9.620
density functional LSDA 9.828 8.819 11.608 11.595 11.507 11.507 11.586 11.640 11.640 11.468   11.515 11.578 11.551  
SVWN   11.679     11.507   11.586                
BLYP 8.127 10.730 10.664 10.659 10.578 10.578 10.682 10.717 10.717 10.543   10.583 10.654    
B1B95 8.346 8.201 10.812 10.808 10.671 10.714 10.781 10.806 10.806 10.663   10.716 10.684 10.690  
B3LYP 7.171 10.922 10.841 10.847 10.749 10.749 10.834 10.868 10.868 10.703 10.833 10.752 10.798 10.795 10.805
B3LYPultrafine         10.749                    
B3PW91 7.189   10.908   10.794 10.794 10.853 10.888 10.888 10.739   10.800 10.811    
mPW1PW91 7.751 10.943 10.871 10.869 10.736 10.736 10.798 10.829 10.852 10.701   10.737 10.746    
M06-2X         10.706                    
PBEPBE 8.343 10.946 10.868 10.861 10.772 10.772 10.853 10.882 10.882 10.725   10.772 10.812    
PBE1PBE         10.753                    
HSEh1PBE         10.817                    
TPSSh             10.790                
Moller Plesset perturbation MP2 7.086 10.096 10.189 10.036 10.220 10.220 10.291 10.364 10.364 11.038 10.329 10.316 10.535 10.403 10.571
MP2=FULL   10.093     10.225 10.225 10.294 10.369 10.369     10.320      
MP3         10.133                    
MP3=FULL         10.275   10.330                
MP4         10.215               10.582    
B2PLYP         10.654               10.793    
Configuration interaction CID         10.044     10.158              
CISD         10.113                    
Quadratic configuration interaction QCISD   10.338     10.365 10.365 10.431 10.482 10.482     10.359 10.664    
Coupled Cluster CCD         10.113     10.238       10.177      
CCSD(T)                         10.758    

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 10.093 9.709 10.005 9.664 10.131 10.027
density functional B3LYP 10.880 10.711 10.775 10.648 10.971 10.935
Moller Plesset perturbation MP2 10.068 10.254 10.043 10.275 10.144 10.118
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.