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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 | -5123.0165272 | -5123.3938905 | 0.3773633 | 0.0000000 | 5123.3938905 | ||||||
| cm-1 | 192.7 | 171.1 | 21.5 | ||||||||
| eV | -139404.369 | 0.024 | -139404.345 | -139414.638 | 0.021 | -139414.617 | 10.269 | 0.003 | 10.271 | 0.000 | 139414.638 |