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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 | -559.5015066 | -559.9512798 | 0.4497732 | 0.0000000 | 559.9512798 | ||||||
| cm-1 | 443.1 | 383.9 | 59.2 | ||||||||
| eV | -15224.810 | 0.055 | -15224.755 | -15237.049 | 0.048 | -15237.002 | 12.239 | 0.007 | 12.246 | 0.000 | 15237.049 |