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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 | -108.8413550 | -109.4156476 | 0.5742926 | 0.0000000 | 109.4156476 | ||||||
| cm-1 | 1131.8 | 1182.8 | -51.0 | ||||||||
| eV | -2961.724 | 0.140 | -2961.584 | -2977.351 | 0.147 | -2977.205 | 15.627 | -0.006 | 15.621 | 0.000 | 2977.351 |