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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 | -289.5639038 | -289.8519746 | 0.2880708 | 0.0000000 | 289.8519746 | ||||||
cm-1 | 1090.8 | 1032.0 | 58.8 | ||||||||
eV | -7879.435 | 0.135 | -7879.299 | -7887.273 | 0.128 | -7887.145 | 7.839 | 0.007 | 7.846 | 0.000 | 7887.273 |