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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2668822     -75.6994371     0.4325549     0.0000000 75.6994371
cm-1   666.3     892.0     -225.7      
eV -2048.116 0.083 -2048.033 -2059.886 0.111 -2059.776 11.770 -0.028 11.742 0.000 2059.886
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).