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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.5698850     -10.9586230     0.3887380     0.0000000 10.9586230
cm-1   572.7     847.5     -274.7      
eV -287.621 0.071 -287.550 -298.199 0.105 -298.094 10.578 -0.034 10.544 0.000 298.199
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).