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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 | -38.4916135 | -38.8930030 | 0.4013895 | 0.0000000 | 38.8930030 | ||||||
| cm-1 | 3425.3 | 3650.6 | -225.3 | ||||||||
| eV | -1047.410 | 0.425 | -1046.985 | -1058.332 | 0.453 | -1057.880 | 10.922 | -0.028 | 10.894 | 0.000 | 1058.332 |