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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 | -2969.7716246 | -2970.1032593 | 0.3316346 | 0.0000000 | 2970.1032593 | ||||||
| cm-1 | 273.4 | 212.3 | 61.1 | ||||||||
| eV | -80811.596 | 0.034 | -80811.562 | -80820.620 | 0.026 | -80820.594 | 9.024 | 0.008 | 9.032 | 0.000 | 80820.620 |