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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3393427     -75.7495782     0.4102355     0.0000000 75.7495782
cm-1   649.2     885.3     -236.2      
eV -2050.088 0.080 -2050.007 -2061.251 0.110 -2061.141 11.163 -0.029 11.134 0.000 2061.251
A scaling factor of 0.9412 was used for the vibrational zero-point energy (VZPE).