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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0666993     -75.3575427     0.2908434     0.0000000 75.3575427
cm-1   602.8     821.1     -218.2      
eV -2042.669 0.075 -2042.594 -2050.583 0.102 -2050.481 7.914 -0.027 7.887 0.000 2050.583
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).