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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBEultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4080175     -75.8198153     0.4117979     0.0000000 75.8198153
cm-1   639.8     922.8     -282.9      
eV -2051.957 0.079 -2051.877 -2063.162 0.114 -2063.048 11.206 -0.035 11.171 0.000 2063.162
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).