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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 | -323.7168769 | -324.2746719 | 0.5577950 | 0.0000000 | 324.2746719 | ||||||
cm-1 | 2128.0 | 2567.3 | -439.3 | ||||||||
eV | -8808.784 | 0.264 | -8808.520 | -8823.963 | 0.318 | -8823.644 | 15.178 | -0.054 | 15.124 | 0.000 | 8823.963 |