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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 | -151.0617657 | -151.4542433 | 0.3924776 | 0.0000000 | 151.4542433 | ||||||
cm-1 | 5708.8 | 5694.3 | 14.5 | ||||||||
eV | -4110.600 | 0.708 | -4109.892 | -4121.280 | 0.706 | -4120.574 | 10.680 | 0.002 | 10.682 | 0.000 | 4121.280 |