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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.6564009     -74.9542799     0.2978789     0.0000000 74.9542799
cm-1   564.7     829.6     -264.9      
eV -2031.504 0.070 -2031.434 -2039.610 0.103 -2039.507 8.106 -0.033 8.073 0.000 2039.610
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).