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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2097517     -75.5829901     0.3732384     0.0000000 75.5829901
cm-1   612.1     887.2     -275.2      
eV -2046.561 0.076 -2046.486 -2056.718 0.110 -2056.608 10.156 -0.034 10.122 0.000 2056.718
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).