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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 | -5139.6342427 | -5140.0145987 | 0.3803560 | -5139.6320977 | 0.3825010 | ||||||
cm-1 | 172.8 | 154.0 | 18.8 | ||||||||
eV | -139856.560 | 0.021 | -139856.539 | -139866.910 | 0.019 | -139866.891 | 10.350 | 0.002 | 10.352 | -139856.502 | 10.408 |