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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 | -237.1547724 | -237.4278991 | 0.2731267 | 0.0000000 | 237.4278991 | ||||||
cm-1 | 35.3 | 255.2 | -219.9 | ||||||||
eV | -6453.310 | 0.004 | -6453.305 | -6460.742 | 0.032 | -6460.710 | 7.432 | -0.027 | 7.405 | 0.000 | 6460.742 |