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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 | -78.1390216 | -78.5163613 | 0.3773397 | 0.0000000 | 78.5163613 | ||||||
| cm-1 | 10691.2 | 11203.6 | -512.4 | ||||||||
| eV | -2126.271 | 1.326 | -2124.945 | -2136.539 | 1.389 | -2135.150 | 10.268 | -0.064 | 10.204 | 0.000 | 2136.539 |