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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 | -919.9371612 | -920.3664396 | 0.4292784 | 0.0000000 | 920.3664396 | ||||||
cm-1 | 310.6 | 268.2 | 42.5 | ||||||||
eV | -25032.763 | 0.039 | -25032.725 | -25044.444 | 0.033 | -25044.411 | 11.681 | 0.005 | 11.687 | 0.000 | 25044.444 |