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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4222996     -75.8360740     0.4137744     0.0000000 75.8360740
cm-1   645.7     883.1     -237.4      
eV -2052.345 0.080 -2052.265 -2063.605 0.109 -2063.495 11.259 -0.029 11.230 0.000 2063.605
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).