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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4588473     -75.8487230     0.3898757     0.0000000 75.8487230
cm-1   647.2     910.3     -263.1      
eV -2053.340 0.080 -2053.259 -2063.949 0.113 -2063.836 10.609 -0.033 10.576 0.000 2063.949
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).