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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 | -2572.9370056 | -2573.3626764 | 0.4256708 | 0.0000000 | 2573.3626764 | ||||||
cm-1 | 1243.6 | 1346.3 | -102.7 | ||||||||
eV | -70013.177 | 0.154 | -70013.022 | -70024.760 | 0.167 | -70024.593 | 11.583 | -0.013 | 11.570 | 0.000 | 70024.760 |