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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 | -2647.1074081 | -2647.4988495 | 0.3914414 | 0.0000000 | 2647.4988495 | ||||||
| cm-1 | 2673.2 | 2724.5 | -51.2 | ||||||||
| eV | -72031.456 | 0.331 | -72031.124 | -72042.107 | 0.338 | -72041.770 | 10.652 | -0.006 | 10.645 | 0.000 | 72042.107 |