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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 | -136.8406776 | -137.1007014 | 0.2600239 | 0.0000000 | 137.1007014 | ||||||
cm-1 | 5719.5 | 5645.8 | 73.7 | ||||||||
eV | -3723.624 | 0.709 | -3722.915 | -3730.700 | 0.700 | -3730.000 | 7.076 | 0.009 | 7.085 | 0.000 | 3730.700 |