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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 | -92.1927389 | -92.7285686 | 0.5358296 | 0.0000000 | 92.7285686 | ||||||
cm-1 | 1005.0 | 1032.7 | -27.7 | ||||||||
eV | -2508.692 | 0.125 | -2508.567 | -2523.273 | 0.128 | -2523.145 | 14.581 | -0.003 | 14.577 | 0.000 | 2523.273 |