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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 | -99.8368989 | -100.4266193 | 0.5897204 | 0.0000000 | 100.4266193 | ||||||
| cm-1 | 1445.0 | 1972.2 | -527.2 | ||||||||
| eV | -2716.700 | 0.179 | -2716.521 | -2732.747 | 0.245 | -2732.503 | 16.047 | -0.065 | 15.982 | 0.000 | 2732.747 |