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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 | -15.3962183 | -15.8237401 | 0.4275218 | 0.0000000 | 15.8237401 | ||||||
cm-1 | 1820.9 | 2808.2 | -987.3 | ||||||||
eV | -418.952 | 0.226 | -418.727 | -430.586 | 0.348 | -430.238 | 11.633 | -0.122 | 11.511 | 0.000 | 430.586 |