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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 | -39.7546194 | -40.1951719 | 0.4405525 | -39.6942435 | 0.5009284 | ||||||
| cm-1 | 7891.0 | 9421.4 | -1530.4 | ||||||||
| eV | -1081.778 | 0.978 | -1080.800 | -1093.766 | 1.168 | -1092.598 | 11.988 | -0.190 | 11.798 | -1080.135 | 13.631 |