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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 | -2232.2878140 | -2232.6360618 | 0.3482478 | 0.0000000 | 2232.6360618 | ||||||
| cm-1 | 1076.8 | 1055.0 | 21.8 | ||||||||
| eV | -60743.641 | 0.134 | -60743.507 | -60753.117 | 0.131 | -60752.986 | 9.476 | 0.003 | 9.479 | 0.000 | 60753.117 |