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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 | -5137.7377890 | -5138.1358149 | 0.3980259 | 0.0000000 | 5138.1358149 | ||||||
cm-1 | 190.6 | 169.3 | 21.3 | ||||||||
eV | -139804.955 | 0.024 | -139804.932 | -139815.786 | 0.021 | -139815.765 | 10.831 | 0.003 | 10.833 | 0.000 | 139815.786 |