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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 | -413.2952488 | -413.5830249 | 0.2877761 | 0.0000000 | 413.5830249 | ||||||
| cm-1 | 638.0 | 554.4 | 83.7 | ||||||||
| eV | -11246.336 | 0.079 | -11246.257 | -11254.166 | 0.069 | -11254.098 | 7.831 | 0.010 | 7.841 | 0.000 | 11254.166 |