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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 | -5120.1631107 | -5120.5301997 | 0.3670890 | 0.0000000 | 5120.5301997 | ||||||
cm-1 | 197.2 | 167.2 | 29.9 | ||||||||
eV | -139326.724 | 0.024 | -139326.699 | -139336.713 | 0.021 | -139336.692 | 9.989 | 0.004 | 9.993 | 0.000 | 139336.713 |