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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 | -2671.0634269 | -2671.4773282 | 0.4139013 | 0.0000000 | 2671.4773282 | ||||||
| cm-1 | 364.6 | 318.0 | 46.6 | ||||||||
| eV | -72683.332 | 0.045 | -72683.287 | -72694.595 | 0.039 | -72694.556 | 11.263 | 0.006 | 11.269 | 0.000 | 72694.595 |