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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 | -341.6121257 | -341.9591812 | 0.3470555 | 0.0000000 | 341.9591812 | ||||||
cm-1 | 2919.1 | 2857.5 | 61.7 | ||||||||
eV | -9295.739 | 0.362 | -9295.377 | -9305.183 | 0.354 | -9304.828 | 9.444 | 0.008 | 9.452 | 0.000 | 9305.183 |