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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 | -151.0730854 | -151.4622551 | 0.3891697 | 0.0000000 | 151.4622551 | ||||||
cm-1 | 5707.8 | 5691.9 | 15.9 | ||||||||
eV | -4110.908 | 0.708 | -4110.200 | -4121.498 | 0.706 | -4120.792 | 10.590 | 0.002 | 10.592 | 0.000 | 4121.498 |