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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 | -138.9573357 | -139.4188705 | 0.4615348 | 0.0000000 | 139.4188705 | ||||||
| cm-1 | 7397.9 | 8667.5 | -1269.6 | ||||||||
| eV | -3781.221 | 0.917 | -3780.304 | -3793.780 | 1.075 | -3792.706 | 12.559 | -0.157 | 12.402 | 0.000 | 3793.780 |