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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 | -499.1442350 | -499.5607540 | 0.4165190 | 0.0000000 | 499.5607540 | ||||||
| cm-1 | 8219.7 | 8876.0 | -656.2 | ||||||||
| eV | -13582.405 | 1.019 | -13581.386 | -13593.739 | 1.100 | -13592.639 | 11.334 | -0.081 | 11.253 | 0.000 | 13593.739 |