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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 | -139.2785961 | -139.7424748 | 0.4638787 | 0.0000000 | 139.7424748 | ||||||
| cm-1 | 6919.1 | 8317.6 | -1398.6 | ||||||||
| eV | -3789.963 | 0.858 | -3789.105 | -3802.586 | 1.031 | -3801.555 | 12.623 | -0.173 | 12.449 | 0.000 | 3802.586 |