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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 | -93.4473221 | -93.6870528 | 0.2397307 | 0.0000000 | 93.6870528 | ||||||
| cm-1 | 5823.6 | 5500.0 | 323.6 | ||||||||
| eV | -2542.831 | 0.722 | -2542.109 | -2549.354 | 0.682 | -2548.672 | 6.523 | 0.040 | 6.564 | 0.000 | 2549.354 |