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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3129974     -75.7432447     0.4302473     0.0000000 75.7432447
cm-1   651.6     853.2     -201.5      
eV -2049.371 0.081 -2049.290 -2061.079 0.106 -2060.973 11.708 -0.025 11.683 0.000 2061.079
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).