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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2682256     -75.7011768     0.4329512     0.0000000 75.7011768
cm-1   668.1     890.2     -222.1      
eV -2048.153 0.083 -2048.070 -2059.934 0.110 -2059.823 11.781 -0.028 11.754 0.000 2059.934
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).