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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HSEh1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3966968     -75.7860175     0.3893207     0.0000000 75.7860175
cm-1   653.8     916.3     -262.6      
eV -2051.648 0.081 -2051.567 -2062.242 0.114 -2062.129 10.594 -0.033 10.561 0.000 2062.242
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).