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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 | -74.8625477 | -75.3708862 | 0.5083385 | 0.0000000 | 75.3708862 | ||||||
| cm-1 | 1442.8 | 1789.1 | -346.3 | ||||||||
| eV | -2037.114 | 0.179 | -2036.935 | -2050.946 | 0.222 | -2050.724 | 13.833 | -0.043 | 13.790 | 0.000 | 2050.946 |