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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 | -2549.9853470 | -2550.4104428 | 0.4250958 | 0.0000000 | 2550.4104428 | ||||||
| cm-1 | 1416.7 | 1006.1 | 410.6 | ||||||||
| eV | -69388.630 | 0.176 | -69388.454 | -69400.198 | 0.125 | -69400.073 | 11.567 | 0.051 | 11.618 | 0.000 | 69400.198 |