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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 | -436.9111778 | -437.2529653 | 0.3417875 | 0.0000000 | 437.2529653 | ||||||
cm-1 | 5006.6 | 5228.9 | -222.3 | ||||||||
eV | -11888.958 | 0.621 | -11888.337 | -11898.258 | 0.648 | -11897.610 | 9.301 | -0.028 | 9.273 | 0.000 | 11898.258 |