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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 | -38.7612285 | -39.1451303 | 0.3839018 | 0.0000000 | 39.1451303 | ||||||
| cm-1 | 3462.0 | 3653.0 | -191.0 | ||||||||
| eV | -1054.747 | 0.429 | -1054.317 | -1065.193 | 0.453 | -1064.740 | 10.446 | -0.024 | 10.423 | 0.000 | 1065.193 |