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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 | -138.7125459 | -139.0327426 | 0.3201967 | 0.0000000 | 139.0327426 | ||||||
cm-1 | 5968.3 | 5480.9 | 487.5 | ||||||||
eV | -3774.560 | 0.740 | -3773.820 | -3783.273 | 0.680 | -3782.594 | 8.713 | 0.060 | 8.773 | 0.000 | 3783.273 |