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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3043363     -75.7039339     0.3995976     0.0000000 75.7039339
cm-1   666.2     907.5     -241.4      
eV -2049.135 0.083 -2049.053 -2060.009 0.113 -2059.896 10.874 -0.030 10.844 0.000 2060.009
A scaling factor of 0.9498 was used for the vibrational zero-point energy (VZPE).