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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 | -486.3494216 | -486.7306841 | 0.3812625 | 0.0000000 | 486.7306841 | ||||||
| cm-1 | 1164.9 | 1097.3 | 67.6 | ||||||||
| eV | -13234.241 | 0.144 | -13234.096 | -13244.615 | 0.136 | -13244.479 | 10.375 | 0.008 | 10.383 | 0.000 | 13244.615 |