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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4121253     -75.8078846     0.3957593     0.0000000 75.8078846
cm-1   656.2     918.8     -262.6      
eV -2052.068 0.081 -2051.987 -2062.837 0.114 -2062.724 10.769 -0.033 10.737 0.000 2062.837
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).