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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 | -75.9829394 | -76.3561193 | 0.3731799 | 0.0000000 | 76.3561193 | ||||||
| cm-1 | 5122.1 | 5676.7 | -554.6 | ||||||||
| eV | -2067.601 | 0.635 | -2066.966 | -2077.756 | 0.704 | -2077.052 | 10.155 | -0.069 | 10.086 | 0.000 | 2077.756 |