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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 | -598.4582701 | -598.7710472 | 0.3127771 | 0.0000000 | 598.7710472 | ||||||
| cm-1 | 4049.0 | 3658.1 | 390.9 | ||||||||
| eV | -16284.878 | 0.502 | -16284.376 | -16293.389 | 0.454 | -16292.935 | 8.511 | 0.048 | 8.560 | 0.000 | 16293.389 |