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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 | -958.7843049 | -959.0875991 | 0.3032942 | 0.0000000 | 959.0875991 | ||||||
cm-1 | 3708.0 | 3340.0 | 368.0 | ||||||||
eV | -26089.848 | 0.460 | -26089.388 | -26098.101 | 0.414 | -26097.687 | 8.253 | 0.046 | 8.299 | 0.000 | 26098.101 |