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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBEultrafine/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3908025     -75.7959833     0.4051808     0.0000000 75.7959833
cm-1   637.4     922.4     -285.0      
eV -2051.488 0.079 -2051.409 -2062.514 0.114 -2062.399 11.026 -0.035 10.990 0.000 2062.514
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).