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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 | -153.7115837 | -154.1550362 | 0.4434525 | 0.0000000 | 154.1550362 | ||||||
| cm-1 | 790.7 | 548.1 | 242.6 | ||||||||
| eV | -4182.705 | 0.098 | -4182.607 | -4194.772 | 0.068 | -4194.704 | 12.067 | 0.030 | 12.097 | 0.000 | 4194.772 |