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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 | -5148.7175449 | -5149.1001246 | 0.3825797 | 0.0000000 | 5149.1001246 | ||||||
cm-1 | 191.9 | 167.5 | 24.4 | ||||||||
eV | -140103.730 | 0.024 | -140103.706 | -140114.140 | 0.021 | -140114.119 | 10.411 | 0.003 | 10.414 | 0.000 | 140114.140 |