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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 | -138.4717261 | -138.7924209 | 0.3206948 | 0.0000000 | 138.7924209 | ||||||
cm-1 | 5785.1 | 5326.7 | 458.4 | ||||||||
eV | -3768.007 | 0.717 | -3767.290 | -3776.734 | 0.660 | -3776.073 | 8.727 | 0.057 | 8.783 | 0.000 | 3776.734 |