Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -311.4207177 | -311.8903733 | 0.4696556 | 0.0000000 | 311.8903733 | ||||||
cm-1 | 2638.9 | 2807.9 | -169.0 | ||||||||
eV | -8474.189 | 0.327 | -8473.862 | -8486.969 | 0.348 | -8486.621 | 12.780 | -0.021 | 12.759 | 0.000 | 8486.969 |