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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 | -895.1994048 | -895.5494274 | 0.3500225 | 0.0000000 | 895.5494274 | ||||||
cm-1 | 3777.4 | 3341.3 | 436.1 | ||||||||
eV | -24359.615 | 0.468 | -24359.146 | -24369.139 | 0.414 | -24368.725 | 9.525 | 0.054 | 9.579 | 0.000 | 24369.139 |