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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 | -5141.7207530 | -5142.1141553 | 0.3934023 | 0.0000000 | 5142.1141553 | ||||||
cm-1 | 139.6 | 140.9 | -1.3 | ||||||||
eV | -139913.337 | 0.017 | -139913.320 | -139924.042 | 0.017 | -139924.025 | 10.705 | -0.000 | 10.705 | 0.000 | 139924.042 |