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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 | -170.1407812 | -170.5636386 | 0.4228574 | 0.0000000 | 170.5636386 | ||||||
cm-1 | 10582.1 | 10619.7 | -37.7 | ||||||||
eV | -4629.766 | 1.312 | -4628.454 | -4641.273 | 1.317 | -4639.956 | 11.507 | -0.005 | 11.502 | 0.000 | 4641.273 |