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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 | -472.4745941 | -472.7119775 | 0.2373834 | 0.0000000 | 472.7119775 | ||||||
| cm-1 | 17912.6 | 18435.4 | -522.8 | ||||||||
| eV | -12856.688 | 2.221 | -12854.467 | -12863.147 | 2.286 | -12860.861 | 6.460 | -0.065 | 6.395 | 0.000 | 12863.147 |