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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 | -5144.8806150 | -5145.2639020 | 0.3832870 | 0.0000000 | 5145.2639020 | ||||||
cm-1 | 173.6 | 151.6 | 22.0 | ||||||||
eV | -139999.321 | 0.022 | -139999.300 | -140009.751 | 0.019 | -140009.732 | 10.430 | 0.003 | 10.432 | 0.000 | 140009.751 |