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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/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 -75.4194704     -75.8349290     0.4154586     0.0000000 75.8349290
cm-1   645.4     882.0     -236.6      
eV -2052.268 0.080 -2052.188 -2063.573 0.109 -2063.464 11.305 -0.029 11.276 0.000 2063.573
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).