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A scaling factor of 0.964 was used for the vibrational zero-point energy (VZPE).
XVII.C.1. (III.D.6.) |
Calculated Ionization Energy for for ()
B3PW91/cc-pV(T+d)Z
Cation | Neutral | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |