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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 | -397.8683434 | -398.2346081 | 0.3662647 | 0.0000000 | 398.2346081 | ||||||
cm-1 | 1224.8 | 1294.5 | -69.7 | ||||||||
eV | -10826.548 | 0.152 | -10826.396 | -10836.515 | 0.161 | -10836.354 | 9.967 | -0.009 | 9.958 | 0.000 | 10836.515 |