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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.5847855     -10.9694566     0.3846711     0.0000000 10.9694566
cm-1   632.1     893.4     -261.3      
eV -288.027 0.078 -287.948 -298.494 0.111 -298.383 10.467 -0.032 10.435 0.000 298.494
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).