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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 | -112.7661341 | -113.2762967 | 0.5101626 | 0.0000000 | 113.2762967 | ||||||
| cm-1 | 1085.2 | 1051.6 | 33.6 | ||||||||
| eV | -3068.523 | 0.135 | -3068.388 | -3082.405 | 0.130 | -3082.274 | 13.882 | 0.004 | 13.886 | 0.000 | 3082.405 |