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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 | -186.2404517 | -186.4674194 | 0.2269677 | 0.0000000 | 186.4674194 | ||||||
| cm-1 | 3950.1 | 3963.0 | -12.8 | ||||||||
| eV | -5067.860 | 0.490 | -5067.371 | -5074.037 | 0.491 | -5073.545 | 6.176 | -0.002 | 6.175 | 0.000 | 5074.037 |