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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 | -242.4591018 | -242.8456958 | 0.3865940 | 0.0000000 | 242.8456958 | ||||||
cm-1 | 2842.3 | 3878.8 | -1036.5 | ||||||||
eV | -6597.648 | 0.352 | -6597.295 | -6608.167 | 0.481 | -6607.687 | 10.520 | -0.129 | 10.391 | 0.000 | 6608.167 |