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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 | -5123.7096292 | -5124.0703680 | 0.3607388 | 0.0000000 | 5124.0703680 | ||||||
cm-1 | 178.3 | 160.0 | 18.3 | ||||||||
eV | -139423.230 | 0.022 | -139423.207 | -139433.046 | 0.020 | -139433.026 | 9.816 | 0.002 | 9.818 | 0.000 | 139433.046 |