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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 | -113.5187439 | -113.8174235 | 0.2986796 | 0.0000000 | 113.8174235 | ||||||
| cm-1 | 3580.9 | 2859.6 | 721.2 | ||||||||
| eV | -3089.002 | 0.444 | -3088.558 | -3097.130 | 0.355 | -3096.775 | 8.127 | 0.089 | 8.217 | 0.000 | 3097.130 |