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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 | -183.0496220 | -183.5131442 | 0.4635222 | 0.0000000 | 183.5131442 | ||||||
cm-1 | 1649.9 | 2076.5 | -426.5 | ||||||||
eV | -4981.034 | 0.205 | -4980.829 | -4993.647 | 0.257 | -4993.389 | 12.613 | -0.053 | 12.560 | 0.000 | 4993.647 |