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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 | -2067.4278728 | -2067.7107653 | 0.2828925 | 0.0000000 | 2067.7107653 | ||||||
| cm-1 | 1015.5 | 919.4 | 96.1 | ||||||||
| eV | -56257.573 | 0.126 | -56257.448 | -56265.271 | 0.114 | -56265.157 | 7.698 | 0.012 | 7.710 | 0.000 | 56265.271 |