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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 | -459.6339707 | -460.0599763 | 0.4260056 | -459.6335199 | 0.4264564 | ||||||
| cm-1 | 1319.8 | 1431.3 | -111.6 | ||||||||
| eV | -12507.276 | 0.164 | -12507.113 | -12518.869 | 0.177 | -12518.691 | 11.592 | -0.014 | 11.578 | -12507.264 | 11.604 |