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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3188353     -75.7384027     0.4195674     0.0000000 75.7384027
cm-1   646.4     882.8     -236.4      
eV -2049.530 0.080 -2049.450 -2060.947 0.109 -2060.837 11.417 -0.029 11.388 0.000 2060.947
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).