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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 | -113.5502385 | -113.8957654 | 0.3455269 | 0.0000000 | 113.8957654 | ||||||
| cm-1 | 5426.0 | 5748.3 | -322.2 | ||||||||
| eV | -3089.859 | 0.673 | -3089.186 | -3099.261 | 0.713 | -3098.549 | 9.402 | -0.040 | 9.362 | 0.000 | 3099.261 |