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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 | -130.0803847 | -130.4544408 | 0.3740561 | 0.0000000 | 130.4544408 | ||||||
cm-1 | 3046.3 | 3179.9 | -133.5 | ||||||||
eV | -3539.667 | 0.378 | -3539.290 | -3549.846 | 0.394 | -3549.452 | 10.179 | -0.017 | 10.162 | 0.000 | 3549.846 |