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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4511581     -75.8484835     0.3973254     0.0000000 75.8484835
cm-1   650.3     910.4     -260.1      
eV -2053.130 0.081 -2053.050 -2063.942 0.113 -2063.829 10.812 -0.032 10.780 0.000 2063.942
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).