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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 | -15.2821651 | -15.6960754 | 0.4139103 | 0.0000000 | 15.6960754 | ||||||
cm-1 | 1817.1 | 2863.3 | -1046.3 | ||||||||
eV | -415.849 | 0.225 | -415.624 | -427.112 | 0.355 | -426.757 | 11.263 | -0.130 | 11.133 | 0.000 | 427.112 |