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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HSEh1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4012570     -75.7884564     0.3871994     0.0000000 75.7884564
cm-1   650.1     910.5     -260.5      
eV -2051.773 0.081 -2051.692 -2062.309 0.113 -2062.196 10.536 -0.032 10.504 0.000 2062.309
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).