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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 | -137.3280179 | -137.6526365 | 0.3246185 | 0.0000000 | 137.6526365 | ||||||
cm-1 | 5685.0 | 5214.6 | 470.4 | ||||||||
eV | -3736.885 | 0.705 | -3736.181 | -3745.719 | 0.647 | -3745.072 | 8.833 | 0.058 | 8.892 | 0.000 | 3745.719 |