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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 | -2674.8173419 | -2675.2458432 | 0.4285013 | 0.0000000 | 2675.2458432 | ||||||
| cm-1 | 353.9 | 302.5 | 51.5 | ||||||||
| eV | -72785.481 | 0.044 | -72785.438 | -72797.142 | 0.038 | -72797.104 | 11.660 | 0.006 | 11.666 | 0.000 | 72797.142 |