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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 | -398.3619516 | -398.7012367 | 0.3392851 | 0.0000000 | 398.7012367 | ||||||
| cm-1 | 3112.4 | 3209.5 | -97.1 | ||||||||
| eV | -10839.980 | 0.386 | -10839.594 | -10849.212 | 0.398 | -10848.814 | 9.232 | -0.012 | 9.220 | 0.000 | 10849.212 |