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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 | -543.5160412 | -543.9533576 | 0.4373164 | 0.0000000 | 543.9533576 | ||||||
| cm-1 | 1025.9 | 1205.4 | -179.5 | ||||||||
| eV | -14789.824 | 0.127 | -14789.696 | -14801.724 | 0.149 | -14801.574 | 11.900 | -0.022 | 11.878 | 0.000 | 14801.724 |