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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 | -957.4853064 | -957.7728148 | 0.2875085 | 0.0000000 | 957.7728148 | ||||||
cm-1 | 3751.5 | 3395.5 | 355.9 | ||||||||
eV | -26054.500 | 0.465 | -26054.035 | -26062.324 | 0.421 | -26061.903 | 7.824 | 0.044 | 7.868 | 0.000 | 26062.324 |