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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 | -337.3333094 | -337.6254765 | 0.2921671 | 0.0000000 | 337.6254765 | ||||||
cm-1 | 2908.7 | 3035.1 | -126.4 | ||||||||
eV | -9179.306 | 0.361 | -9178.946 | -9187.256 | 0.376 | -9186.880 | 7.950 | -0.016 | 7.935 | 0.000 | 9187.256 |