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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 | -95.2575295 | -95.5709487 | 0.3134191 | 0.0000000 | 95.5709487 | ||||||
| cm-1 | 13216.8 | 13694.6 | -477.8 | ||||||||
| eV | -2592.089 | 1.639 | -2590.451 | -2600.618 | 1.698 | -2598.920 | 8.529 | -0.059 | 8.469 | 0.000 | 2600.618 |