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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 | -472.6237353 | -472.9857044 | 0.3619691 | 0.0000000 | 472.9857044 | ||||||
| cm-1 | 2415.4 | 2203.8 | 211.6 | ||||||||
| eV | -12860.746 | 0.299 | -12860.446 | -12870.596 | 0.273 | -12870.322 | 9.850 | 0.026 | 9.876 | 0.000 | 12870.596 |