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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 | -622.2173076 | -622.5473571 | 0.3300496 | 0.0000000 | 622.5473571 | ||||||
| cm-1 | 69.7 | 166.5 | -96.8 | ||||||||
| eV | -16931.394 | 0.009 | -16931.385 | -16940.375 | 0.021 | -16940.354 | 8.981 | -0.012 | 8.969 | 0.000 | 16940.375 |