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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 | -677.0792761 | -677.2842124 | 0.2049363 | 0.0000000 | 677.2842124 | ||||||
| cm-1 | 693.0 | 612.7 | 80.2 | ||||||||
| eV | -18424.264 | 0.086 | -18424.178 | -18429.841 | 0.076 | -18429.765 | 5.577 | 0.010 | 5.587 | 0.000 | 18429.841 |