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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 | -341.6157507 | -341.9616189 | 0.3458682 | 0.0000000 | 341.9616189 | ||||||
cm-1 | 2906.3 | 2837.2 | 69.1 | ||||||||
eV | -9295.837 | 0.360 | -9295.477 | -9305.249 | 0.352 | -9304.897 | 9.412 | 0.009 | 9.420 | 0.000 | 9305.249 |