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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 | -5142.2124712 | -5142.5882281 | 0.3757569 | 0.0000000 | 5142.5882281 | ||||||
cm-1 | 179.5 | 161.0 | 18.5 | ||||||||
eV | -139926.717 | 0.022 | -139926.695 | -139936.942 | 0.020 | -139936.922 | 10.225 | 0.002 | 10.227 | 0.000 | 139936.942 |