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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 | -75.4615118 | -75.8498769 | 0.3883651 | 0.0000000 | 75.8498769 | ||||||
cm-1 | 652.1 | 912.1 | -260.0 | ||||||||
eV | -2053.412 | 0.081 | -2053.331 | -2063.980 | 0.113 | -2063.867 | 10.568 | -0.032 | 10.536 | 0.000 | 2063.980 |