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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 | -547.2443404 | -547.6929177 | 0.4485773 | 0.0000000 | 547.6929177 | ||||||
| cm-1 | 1702.5 | 1488.0 | 214.5 | ||||||||
| eV | -14891.276 | 0.211 | -14891.065 | -14903.482 | 0.184 | -14903.298 | 12.206 | 0.027 | 12.233 | 0.000 | 14903.482 |