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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 | -2858.4587078 | -2858.7234376 | 0.2647298 | 0.0000000 | 2858.7234376 | ||||||
| cm-1 | 219.3 | 175.4 | 43.9 | ||||||||
| eV | -77782.617 | 0.027 | -77782.590 | -77789.821 | 0.022 | -77789.799 | 7.204 | 0.005 | 7.209 | 0.000 | 77789.821 |