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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 | -322.5003253 | -323.0625998 | 0.5622745 | 0.0000000 | 323.0625998 | ||||||
cm-1 | 2108.2 | 2613.4 | -505.1 | ||||||||
eV | -8775.680 | 0.261 | -8775.419 | -8790.980 | 0.324 | -8790.656 | 15.300 | -0.063 | 15.238 | 0.000 | 8790.980 |