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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 | -243.8143508 | -244.2001562 | 0.3858054 | 0.0000000 | 244.2001562 | ||||||
cm-1 | 2885.7 | 3894.2 | -1008.5 | ||||||||
eV | -6634.526 | 0.358 | -6634.168 | -6645.024 | 0.483 | -6644.541 | 10.498 | -0.125 | 10.373 | 0.000 | 6645.024 |