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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

G3MP2

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3778360     -75.8156890     0.4378530     0.0000000 75.8156890
cm-1   741.2     970.2     -229.0      
eV -2051.135 0.092 -2051.043 -2063.050 0.120 -2062.930 11.915 -0.028 11.886 0.000 2063.050
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).