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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 | -96.2226633 | -96.3569679 | 0.1343046 | 0.0000000 | 96.3569679 | ||||||
| cm-1 | 16739.1 | 14702.5 | 2036.7 | ||||||||
| eV | -2618.352 | 2.075 | -2616.276 | -2622.006 | 1.823 | -2620.184 | 3.655 | 0.253 | 3.907 | 0.000 | 2622.006 |