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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 | -16.0135918 | -16.4853284 | 0.4717365 | 0.0000000 | 16.4853284 | ||||||
| cm-1 | 1596.4 | 1871.2 | -274.7 | ||||||||
| eV | -435.752 | 0.198 | -435.554 | -448.589 | 0.232 | -448.357 | 12.837 | -0.034 | 12.803 | 0.000 | 448.589 |