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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 | -15.4711099 | -15.8958362 | 0.4247263 | 0.0000000 | 15.8958362 | ||||||
cm-1 | 1778.6 | 2752.1 | -973.4 | ||||||||
eV | -420.990 | 0.221 | -420.770 | -432.548 | 0.341 | -432.206 | 11.557 | -0.121 | 11.437 | 0.000 | 432.548 |