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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 | -15.4014971 | -15.8211767 | 0.4196797 | 0.0000000 | 15.8211767 | ||||||
cm-1 | 1717.6 | 2709.4 | -991.8 | ||||||||
eV | -419.096 | 0.213 | -418.883 | -430.516 | 0.336 | -430.180 | 11.420 | -0.123 | 11.297 | 0.000 | 430.516 |