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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 | -242.4270805 | -242.8100116 | 0.3829311 | 0.0000000 | 242.8100116 | ||||||
cm-1 | 2852.7 | 3790.6 | -937.9 | ||||||||
eV | -6596.776 | 0.354 | -6596.423 | -6607.196 | 0.470 | -6606.726 | 10.420 | -0.116 | 10.304 | 0.000 | 6607.196 |