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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 | -95.5735712 | -95.9034107 | 0.3298395 | -95.5495410 | 0.3538697 | ||||||
| cm-1 | 12965.9 | 13532.4 | -566.5 | ||||||||
| eV | -2600.689 | 1.608 | -2599.082 | -2609.665 | 1.678 | -2607.987 | 8.975 | -0.070 | 8.905 | -2600.035 | 9.629 |