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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 | -1193.8469772 | -1194.2012780 | 0.3543008 | 0.0000000 | 1194.2012780 | ||||||
| cm-1 | 636.7 | 747.7 | -111.0 | ||||||||
| eV | -32486.228 | 0.079 | -32486.149 | -32495.869 | 0.093 | -32495.777 | 9.641 | -0.014 | 9.627 | 0.000 | 32495.869 |