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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 | -38.7582952 | -39.1406436 | 0.3823484 | 0.0000000 | 39.1406436 | ||||||
| cm-1 | 3490.5 | 3666.6 | -176.1 | ||||||||
| eV | -1054.667 | 0.433 | -1054.234 | -1065.071 | 0.455 | -1064.616 | 10.404 | -0.022 | 10.382 | 0.000 | 1065.071 |