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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 | -113.5486214 | -113.8497025 | 0.3010811 | 0.0000000 | 113.8497025 | ||||||
| cm-1 | 3663.7 | 2911.5 | 752.2 | ||||||||
| eV | -3089.815 | 0.454 | -3089.361 | -3098.008 | 0.361 | -3097.647 | 8.193 | 0.093 | 8.286 | 0.000 | 3098.008 |