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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 | -253.2327285 | -253.6427887 | 0.4100602 | -253.2154553 | 0.4273334 | ||||||
| cm-1 | 1636.9 | 1294.3 | 342.6 | ||||||||
| eV | -6890.813 | 0.203 | -6890.610 | -6901.971 | 0.160 | -6901.811 | 11.158 | 0.042 | 11.201 | -6890.343 | 11.628 |