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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 | -289.2277388 | -289.5124164 | 0.2846776 | 0.0000000 | 289.5124164 | ||||||
| cm-1 | 1044.3 | 993.4 | 51.0 | ||||||||
| eV | -7870.287 | 0.129 | -7870.158 | -7878.033 | 0.123 | -7877.910 | 7.746 | 0.006 | 7.753 | 0.000 | 7878.033 |