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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 | -15.4547370 | -15.8822900 | 0.4275530 | 0.0000000 | 15.8822900 | ||||||
cm-1 | 1860.1 | 2910.6 | -1050.5 | ||||||||
eV | -420.545 | 0.231 | -420.314 | -432.179 | 0.361 | -431.818 | 11.634 | -0.130 | 11.504 | 0.000 | 432.179 |