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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 | -677.1020312 | -677.3008979 | 0.1988666 | 0.0000000 | 677.3008979 | ||||||
cm-1 | 689.9 | 589.5 | 100.4 | ||||||||
eV | -18424.883 | 0.086 | -18424.798 | -18430.295 | 0.073 | -18430.222 | 5.411 | 0.012 | 5.424 | 0.000 | 18430.295 |