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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   651.5     913.2     -261.7      
eV -2051.648 0.081 -2051.568 -2062.242 0.113 -2062.129 10.594 -0.032 10.562 0.000 2062.242
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).