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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 | -5139.6265179 | -5140.0091555 | 0.3826376 | 0.0000000 | 5140.0091555 | ||||||
cm-1 | 176.1 | 154.8 | 21.3 | ||||||||
eV | -139856.350 | 0.022 | -139856.328 | -139866.762 | 0.019 | -139866.743 | 10.412 | 0.003 | 10.415 | 0.000 | 139866.762 |