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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 | -48.8246574 | -49.0254517 | 0.2007943 | -48.7601832 | 0.2652686 | ||||||
| cm-1 | 181.2 | 406.2 | -225.0 | ||||||||
| eV | -1328.586 | 0.022 | -1328.564 | -1334.050 | 0.050 | -1334.000 | 5.464 | -0.028 | 5.436 | -1326.832 | 7.218 |