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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4595562     -75.8572230     0.3976668     0.0000000 75.8572230
cm-1   652.4     909.2     -256.9      
eV -2053.359 0.081 -2053.278 -2064.180 0.113 -2064.067 10.821 -0.032 10.789 0.000 2064.180
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).