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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2754968     -75.7104773     0.4349805     0.0000000 75.7104773
cm-1   676.8     903.6     -226.8      
eV -2048.350 0.084 -2048.267 -2060.187 0.112 -2060.075 11.836 -0.028 11.808 0.000 2060.187
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).