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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2823673     -75.7188834     0.4365161     0.0000000 75.7188834
cm-1   666.9     889.6     -222.7      
eV -2048.537 0.083 -2048.455 -2060.416 0.110 -2060.305 11.878 -0.028 11.851 0.000 2060.416
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).