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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 | -113.9872008 | -114.3782004 | 0.3909997 | 0.0000000 | 114.3782004 | ||||||
| cm-1 | 5135.3 | 5644.4 | -509.1 | ||||||||
| eV | -3101.749 | 0.637 | -3101.113 | -3112.389 | 0.700 | -3111.689 | 10.640 | -0.063 | 10.577 | 0.000 | 3112.389 |