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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 | -5143.3940295 | -5143.7794119 | 0.3853824 | 0.0000000 | 5143.7794119 | ||||||
cm-1 | 203.7 | 177.5 | 26.2 | ||||||||
eV | -139958.869 | 0.025 | -139958.844 | -139969.356 | 0.022 | -139969.334 | 10.487 | 0.003 | 10.490 | 0.000 | 139969.356 |