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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 | -1405.1577148 | -1405.5665446 | 0.4088297 | 0.0000000 | 1405.5665446 | ||||||
| cm-1 | 1396.5 | 1608.4 | -211.9 | ||||||||
| eV | -38236.286 | 0.173 | -38236.113 | -38247.411 | 0.199 | -38247.211 | 11.125 | -0.026 | 11.099 | 0.000 | 38247.411 |