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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5021990     -74.8365239     0.3343249     0.0000000 74.8365239
cm-1   550.5     916.2     -365.7      
eV -2027.308 0.068 -2027.240 -2036.405 0.114 -2036.292 9.097 -0.045 9.052 0.000 2036.405
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).