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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 | -473.8487734 | -474.1664058 | 0.3176325 | 0.0000000 | 474.1664058 | ||||||
| cm-1 | 454.9 | 371.6 | 83.3 | ||||||||
| eV | -12894.081 | 0.056 | -12894.024 | -12902.724 | 0.046 | -12902.678 | 8.643 | 0.010 | 8.654 | 0.000 | 12902.724 |