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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 | -352.7887219 | -353.2354027 | 0.4466808 | 0.0000000 | 353.2354027 | ||||||
cm-1 | 2505.5 | 2238.9 | 266.6 | ||||||||
eV | -9599.869 | 0.311 | -9599.559 | -9612.024 | 0.278 | -9611.747 | 12.155 | 0.033 | 12.188 | 0.000 | 9612.024 |