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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 | -94.1032680 | -94.4785923 | 0.3753243 | 0.0000000 | 94.4785923 | ||||||
cm-1 | 8256.2 | 8845.4 | -589.2 | ||||||||
eV | -2560.680 | 1.024 | -2559.657 | -2570.893 | 1.097 | -2569.797 | 10.213 | -0.073 | 10.140 | 0.000 | 2570.893 |