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XVII.C.1.

Calculated Ionization Energy for C (Carbon atom)

Experimental Ionization Energy is 11.2603 eV
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 PM6  
composite G1 11.173
G2MP2 11.142
G2 11.180
G3 11.211
G3B3 11.214
G3MP2 11.159
CBS-Q 11.192
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 8.926 10.851 10.851 10.735 10.715 10.715 10.787 10.810 10.810 10.740 10.793 10.803 10.798 10.799 10.817 10.799 10.799
ROHF   10.842 10.842   10.717 10.717 10.784 10.804       10.798 10.788        
density functional LSDA 10.026 12.087 12.087 11.973 11.974 11.974 12.114 12.129 12.129 11.993   12.098 12.132   12.150    
BLYP 9.408 11.323 11.323 11.237 11.226 11.226 11.389 11.370 11.370 11.253   11.357 11.385        
B1B95 9.486 11.333 11.333 11.233 11.228 11.228 11.346 11.334 11.334 11.246   11.336 11.339   11.377    
B3LYP 9.616 11.509 11.509 11.412 11.401 11.401 11.531 11.526 11.526 11.425 11.535 11.520 11.532 11.536 11.568 11.540 11.539
B3LYPultrafine         11.401                        
B3PW91 9.696 11.615 11.615 11.479 11.472 11.472 11.577 11.574 11.574 11.487   11.577 11.577        
mPW1PW91 9.675 11.566 11.580 11.447 11.424 11.424 11.533 11.522 11.536 11.454   11.527 11.531   11.573    
PBEPBE 9.548 11.494 11.494 11.394 11.386 11.386 11.533 11.509 11.509 11.405   11.508 11.526   11.565 11.540  
Moller Plesset perturbation MP2FC 8.635 10.774 10.774 10.669 10.936 10.936 11.024 11.115 11.115 11.132 11.055 11.088 11.240   11.145 11.255  
MP2FU   10.771     10.943 10.943 11.031 11.121 11.121     11.089 11.254   11.146    
MP3         10.899                        
MP4   10.609     10.849               11.216        
Configuration interaction CID         10.785     10.984                  
CISD   10.550     10.783                        
Quadratic configuration interaction QCISD   10.554   10.448 10.791 10.791 10.882 10.992       10.972 11.142        
QCISD(T)         10.797             10.979 11.166        
Coupled Cluster CCD   10.556 10.556 10.449 10.793 10.793 10.883 10.994       10.975 11.143        
CCSD         10.791             10.972 11.142        
CCSD(T)         10.797             10.979 11.166   11.066 11.184  
CCSD(T)=FULL         10.806             10.982 11.184   11.069 11.202  
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 10.935 10.918 10.794 10.776 10.857 10.840
density functional B3LYP 11.548 11.539 11.407 11.398 11.604 11.562
Moller Plesset perturbation MP2FC 10.803 11.094 10.708 10.993 10.795 10.782
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.