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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 | -138.4568463 | -138.7730289 | 0.3161826 | 0.0000000 | 138.7730289 | ||||||
cm-1 | 5772.7 | 5317.9 | 454.8 | ||||||||
eV | -3767.602 | 0.716 | -3766.887 | -3776.206 | 0.659 | -3775.547 | 8.604 | 0.056 | 8.660 | 0.000 | 3776.206 |