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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -436.4439305 | -436.7739297 | 0.3299991 | 0.0000000 | 436.7739297 | ||||||
| cm-1 | 5160.8 | 5271.1 | -110.4 | ||||||||
| eV | -11876.243 | 0.640 | -11875.603 | -11885.223 | 0.654 | -11884.570 | 8.980 | -0.014 | 8.966 | 0.000 | 11885.223 |