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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 | -2862.8170328 | -2863.0862180 | 0.2691853 | 0.0000000 | 2863.0862180 | ||||||
| cm-1 | 249.2 | 198.5 | 50.7 | ||||||||
| eV | -77901.213 | 0.031 | -77901.182 | -77908.538 | 0.025 | -77908.513 | 7.325 | 0.006 | 7.331 | 0.000 | 77908.538 |