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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 | -170.4505562 | -170.8315507 | 0.3809945 | -170.4447682 | 0.3867825 | ||||||
cm-1 | 10382.8 | 10744.9 | -362.2 | ||||||||
eV | -4638.196 | 1.287 | -4636.908 | -4648.563 | 1.332 | -4647.231 | 10.367 | -0.045 | 10.322 | -4638.038 | 10.525 |