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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 | -188.8014228 | -189.0843454 | 0.2829226 | 0.0000000 | 189.0843454 | ||||||
| cm-1 | 4537.9 | 4388.2 | 149.7 | ||||||||
| eV | -5137.548 | 0.563 | -5136.985 | -5145.247 | 0.544 | -5144.703 | 7.699 | 0.019 | 7.717 | 0.000 | 5145.247 |