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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 | -895.1733287 | -895.5245117 | 0.3511830 | 0.0000000 | 895.5245117 | ||||||
cm-1 | 3755.6 | 3323.8 | 431.8 | ||||||||
eV | -24358.905 | 0.466 | -24358.439 | -24368.461 | 0.412 | -24368.049 | 9.556 | 0.054 | 9.610 | 0.000 | 24368.461 |