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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 | -248.1276311 | -248.5863231 | 0.4586919 | 0.0000000 | 248.5863231 | ||||||
| cm-1 | 1201.8 | 1144.6 | 57.3 | ||||||||
| eV | -6751.896 | 0.149 | -6751.747 | -6764.378 | 0.142 | -6764.236 | 12.482 | 0.007 | 12.489 | 0.000 | 6764.378 |