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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 | -598.4617285 | -598.7647455 | 0.3030170 | 0.0000000 | 598.7647455 | ||||||
| cm-1 | 4067.5 | 3681.4 | 386.0 | ||||||||
| eV | -16284.972 | 0.504 | -16284.468 | -16293.217 | 0.456 | -16292.761 | 8.246 | 0.048 | 8.293 | 0.000 | 16293.217 |