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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 | -115.2452588 | -115.6306269 | 0.3853681 | 0.0000000 | 115.6306269 | ||||||
| cm-1 | 9826.6 | 10766.1 | -939.4 | ||||||||
| eV | -3135.983 | 1.218 | -3134.765 | -3146.469 | 1.335 | -3145.135 | 10.486 | -0.116 | 10.370 | 0.000 | 3146.469 |