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A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).
XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for ()
B3LYPultrafine/6-311+G(3df,2pd)
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |