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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 | -129.7718179 | -130.1287606 | 0.3569428 | 0.0000000 | 130.1287606 | ||||||
cm-1 | 3469.5 | 2982.3 | 487.2 | ||||||||
eV | -3531.271 | 0.430 | -3530.841 | -3540.984 | 0.370 | -3540.614 | 9.713 | 0.060 | 9.773 | 0.000 | 3540.984 |