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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBE1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3894032     -75.7827755     0.3933722     0.0000000 75.7827755
cm-1   655.2     912.2     -257.0      
eV -2051.450 0.081 -2051.369 -2062.154 0.113 -2062.041 10.704 -0.032 10.672 0.000 2062.154
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).