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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 | -341.6604202 | -342.0074687 | 0.3470485 | 0.0000000 | 342.0074687 | ||||||
cm-1 | 2919.7 | 2871.9 | 47.8 | ||||||||
eV | -9297.053 | 0.362 | -9296.691 | -9306.497 | 0.356 | -9306.140 | 9.444 | 0.006 | 9.450 | 0.000 | 9306.497 |