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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 | -2147.9792103 | -2148.4032598 | 0.4240495 | 0.0000000 | 2148.4032598 | ||||||
| cm-1 | 382.4 | 429.2 | -46.7 | ||||||||
| eV | -58449.487 | 0.047 | -58449.439 | -58461.026 | 0.053 | -58460.973 | 11.539 | -0.006 | 11.533 | 0.000 | 58461.026 |