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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 | -130.0955874 | -130.4681311 | 0.3725437 | -130.0829059 | 0.3852252 | ||||||
cm-1 | 2884.0 | 2925.5 | -41.5 | ||||||||
eV | -3540.081 | 0.358 | -3539.723 | -3550.218 | 0.363 | -3549.856 | 10.137 | -0.005 | 10.132 | -3539.736 | 10.483 |