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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 | -600.1749963 | -600.3953675 | 0.2203712 | 0.0000000 | 600.3953675 | ||||||
cm-1 | 77.7 | 474.9 | -397.3 | ||||||||
eV | -16331.592 | 0.010 | -16331.583 | -16337.589 | 0.059 | -16337.530 | 5.997 | -0.049 | 5.947 | 0.000 | 16337.589 |