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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 | -56.8693344 | -57.0328798 | 0.1635454 | 0.0000000 | 57.0328798 | ||||||
cm-1 | 10837.7 | 9626.1 | 1211.6 | ||||||||
eV | -1547.493 | 1.344 | -1546.150 | -1551.944 | 1.193 | -1550.750 | 4.450 | 0.150 | 4.601 | 0.000 | 1551.944 |