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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3507274     -75.7982540     0.4475266     0.0000000 75.7982540
cm-1   646.7     844.3     -197.6      
eV -2050.398 0.080 -2050.317 -2062.575 0.105 -2062.471 12.178 -0.024 12.153 0.000 2062.575
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).