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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 | -795.8627574 | -796.1743930 | 0.3116356 | -795.8208287 | 0.3535644 | ||||||
| cm-1 | 4110.5 | 3986.8 | 123.7 | ||||||||
| eV | -21656.527 | 0.510 | -21656.017 | -21665.007 | 0.494 | -21664.513 | 8.480 | 0.015 | 8.495 | -21655.386 | 9.621 |