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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 | -2862.8302512 | -2863.0950568 | 0.2648055 | 0.0000000 | 2863.0950568 | ||||||
| cm-1 | 249.6 | 194.2 | 55.4 | ||||||||
| eV | -77901.573 | 0.031 | -77901.542 | -77908.779 | 0.024 | -77908.755 | 7.206 | 0.007 | 7.213 | 0.000 | 77908.779 |