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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 | -113.3973236 | -113.6911761 | 0.2938525 | 0.0000000 | 113.6911761 | ||||||
cm-1 | 2749.6 | 2839.3 | -89.7 | ||||||||
eV | -3085.698 | 0.341 | -3085.357 | -3093.694 | 0.352 | -3093.342 | 7.996 | -0.011 | 7.985 | 0.000 | 3093.694 |