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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 | -587.6487833 | -587.9881342 | 0.3393509 | 0.0000000 | 587.9881342 | ||||||
| cm-1 | 1983.7 | 1749.5 | 234.1 | ||||||||
| eV | -15990.737 | 0.246 | -15990.491 | -15999.971 | 0.217 | -15999.754 | 9.234 | 0.029 | 9.263 | 0.000 | 15999.971 |