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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 | -25.9424840 | -26.3267914 | 0.3843073 | 0.0000000 | 26.3267914 | ||||||
cm-1 | 3007.8 | 3046.4 | -38.6 | ||||||||
eV | -705.931 | 0.373 | -705.558 | -716.388 | 0.378 | -716.011 | 10.458 | -0.005 | 10.453 | 0.000 | 716.388 |