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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 | -473.0916940 | -473.4364293 | 0.3447354 | 0.0000000 | 473.4364293 | ||||||
| cm-1 | 2777.1 | 2919.0 | -141.9 | ||||||||
| eV | -12873.480 | 0.344 | -12873.135 | -12882.860 | 0.362 | -12882.499 | 9.381 | -0.018 | 9.363 | 0.000 | 12882.860 |