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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 | -138.2321362 | -138.5637336 | 0.3315974 | 0.0000000 | 138.5637336 | ||||||
cm-1 | 5952.8 | 5491.2 | 461.6 | ||||||||
eV | -3761.488 | 0.738 | -3760.750 | -3770.511 | 0.681 | -3769.830 | 9.023 | 0.057 | 9.080 | 0.000 | 3770.511 |