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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 | -323.9575334 | -324.4866594 | 0.5291260 | 0.0000000 | 324.4866594 | ||||||
cm-1 | 2005.9 | 2577.7 | -571.8 | ||||||||
eV | -8815.333 | 0.249 | -8815.084 | -8829.731 | 0.320 | -8829.411 | 14.398 | -0.071 | 14.327 | 0.000 | 8829.731 |