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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 | -324.3773305 | -324.5517448 | 0.1744144 | 0.0000000 | 324.5517448 | ||||||
cm-1 | 50.0 | 78.6 | -28.7 | ||||||||
eV | -8826.756 | 0.006 | -8826.750 | -8831.502 | 0.010 | -8831.492 | 4.746 | -0.004 | 4.743 | 0.000 | 8831.502 |