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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 | -76.8027776 | -77.2139605 | 0.4111829 | 0.0000000 | 77.2139605 | ||||||
| cm-1 | 5754.3 | 5938.4 | -184.1 | ||||||||
| eV | -2089.910 | 0.713 | -2089.196 | -2101.099 | 0.736 | -2100.362 | 11.189 | -0.023 | 11.166 | 0.000 | 2101.099 |