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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -341.6327040 | -341.9846436 | 0.3519396 | 0.0000000 | 341.9846436 | ||||||
cm-1 | 2934.4 | 2899.3 | 35.1 | ||||||||
eV | -9296.299 | 0.364 | -9295.935 | -9305.875 | 0.359 | -9305.516 | 9.577 | 0.004 | 9.581 | 0.000 | 9305.875 |