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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 | -138.4742454 | -138.7917722 | 0.3175268 | 0.0000000 | 138.7917722 | ||||||
cm-1 | 5725.9 | 5270.4 | 455.5 | ||||||||
eV | -3768.076 | 0.710 | -3767.366 | -3776.716 | 0.653 | -3776.063 | 8.640 | 0.056 | 8.697 | 0.000 | 3776.716 |