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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 | -5139.7024767 | -5140.0874933 | 0.3850166 | 0.0000000 | 5140.0874933 | ||||||
cm-1 | 170.8 | 153.2 | 17.6 | ||||||||
eV | -139858.417 | 0.021 | -139858.396 | -139868.894 | 0.019 | -139868.875 | 10.477 | 0.002 | 10.479 | 0.000 | 139868.894 |