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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 | -588.8418729 | -589.1708237 | 0.3289508 | 0.0000000 | 589.1708237 | ||||||
| cm-1 | 2015.2 | 1802.2 | 213.0 | ||||||||
| eV | -16023.202 | 0.250 | -16022.952 | -16032.153 | 0.223 | -16031.930 | 8.951 | 0.026 | 8.978 | 0.000 | 16032.153 |