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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 | -339.8377695 | -340.1860895 | 0.3483200 | 0.0000000 | 340.1860895 | ||||||
cm-1 | 2622.4 | 2626.6 | -4.1 | ||||||||
eV | -9247.456 | 0.325 | -9247.131 | -9256.934 | 0.326 | -9256.609 | 9.478 | -0.001 | 9.478 | 0.000 | 9256.934 |