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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 | -2691.0234652 | -2691.3922450 | 0.3687798 | 0.0000000 | 2691.3922450 | ||||||
cm-1 | 276.9 | 285.3 | -8.5 | ||||||||
eV | -73226.472 | 0.034 | -73226.438 | -73236.507 | 0.035 | -73236.472 | 10.035 | -0.001 | 10.034 | 0.000 | 73236.507 |