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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 | -499.6558370 | -500.0685487 | 0.4127117 | 0.0000000 | 500.0685487 | ||||||
cm-1 | 6863.7 | 7926.2 | -1062.5 | ||||||||
eV | -13596.327 | 0.851 | -13595.476 | -13607.557 | 0.983 | -13606.575 | 11.230 | -0.132 | 11.099 | 0.000 | 13607.557 |