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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4988171     -75.9065396     0.4077225     0.0000000 75.9065396
cm-1   630.4     913.2     -282.8      
eV -2054.427 0.078 -2054.349 -2065.522 0.113 -2065.409 11.095 -0.035 11.060 0.000 2065.522
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).