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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBEultrafine/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3915870     -75.8016528     0.4100658     0.0000000 75.8016528
cm-1   639.1     919.4     -280.3      
eV -2051.509 0.079 -2051.430 -2062.668 0.114 -2062.554 11.158 -0.035 11.124 0.000 2062.668
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).