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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 | -2438.7700438 | -2439.1650489 | 0.3950051 | 0.0000000 | 2439.1650489 | ||||||
| cm-1 | 545.5 | 504.2 | 41.3 | ||||||||
| eV | -66362.308 | 0.068 | -66362.240 | -66373.056 | 0.063 | -66372.994 | 10.749 | 0.005 | 10.754 | 0.000 | 66373.056 |