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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYPultrafine/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4879866     -75.8824013     0.3944146     0.0000000 75.8824013
cm-1   643.2     908.4     -265.2      
eV -2054.133 0.080 -2054.053 -2064.865 0.113 -2064.753 10.733 -0.033 10.700 0.000 2064.865
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).