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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 | -177.4257289 | -177.7942624 | 0.3685335 | 0.0000000 | 177.7942624 | ||||||
| cm-1 | 9119.4 | 9294.7 | -175.3 | ||||||||
| eV | -4828.000 | 1.131 | -4826.869 | -4838.028 | 1.152 | -4836.876 | 10.028 | -0.022 | 10.007 | 0.000 | 4838.028 |