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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 | -957.4979520 | -957.7939442 | 0.2959922 | 0.0000000 | 957.7939442 | ||||||
cm-1 | 3747.8 | 3375.7 | 372.1 | ||||||||
eV | -26054.844 | 0.465 | -26054.380 | -26062.899 | 0.419 | -26062.480 | 8.054 | 0.046 | 8.100 | 0.000 | 26062.899 |