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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 | -75.9518121 | -76.4114109 | 0.4595988 | 0.0000000 | 76.4114109 | ||||||
| cm-1 | 3959.1 | 4524.2 | -565.1 | ||||||||
| eV | -2066.754 | 0.491 | -2066.263 | -2079.260 | 0.561 | -2078.699 | 12.506 | -0.070 | 12.436 | 0.000 | 2079.260 |