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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 | -511.8830340 | -512.3060035 | 0.4229695 | 0.0000000 | 512.3060035 | ||||||
| cm-1 | 397.8 | 326.0 | 71.8 | ||||||||
| eV | -13929.046 | 0.049 | -13928.996 | -13940.555 | 0.040 | -13940.515 | 11.510 | 0.009 | 11.518 | 0.000 | 13940.555 |