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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 | -138.7287791 | -139.0589130 | 0.3301339 | 0.0000000 | 139.0589130 | ||||||
cm-1 | 5685.3 | 5181.3 | 504.0 | ||||||||
eV | -3775.002 | 0.705 | -3774.297 | -3783.985 | 0.642 | -3783.343 | 8.983 | 0.062 | 9.046 | 0.000 | 3783.985 |