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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 | -198.4949854 | -199.0530636 | 0.5580782 | 0.0000000 | 199.0530636 | ||||||
cm-1 | 343.9 | 452.9 | -108.9 | ||||||||
eV | -5401.323 | 0.043 | -5401.281 | -5416.509 | 0.056 | -5416.453 | 15.186 | -0.014 | 15.173 | 0.000 | 5416.509 |