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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 | -15.4919781 | -15.9111392 | 0.4191610 | 0.0000000 | 15.9111392 | ||||||
cm-1 | 1746.0 | 2753.3 | -1007.3 | ||||||||
eV | -421.558 | 0.216 | -421.342 | -432.964 | 0.341 | -432.623 | 11.406 | -0.125 | 11.281 | 0.000 | 432.964 |