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Calculated Ionization Energy for
for ()
LSDA/cc-pVQZ
| |
Cation |
Neutral |
Difference |
| Units |
Electronic Energy |
VZPE |
Total |
Electronic Energy |
VZPE |
Total |
Electronic Energy |
VZPE |
Total |
A scaling factor of was used for the vibrational zero-point energy (VZPE).
