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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4615900     -75.8463154     0.3847254     0.0000000 75.8463154
cm-1   666.6     919.6     -253.0      
eV -2053.414 0.083 -2053.332 -2063.883 0.114 -2063.769 10.469 -0.031 10.438 0.000 2063.883
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).