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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 | -896.5332393 | -896.8942507 | 0.3610114 | 0.0000000 | 896.8942507 | ||||||
cm-1 | 3619.4 | 3013.9 | 605.5 | ||||||||
eV | -24395.910 | 0.449 | -24395.461 | -24405.734 | 0.374 | -24405.360 | 9.824 | 0.075 | 9.899 | 0.000 | 24405.734 |