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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 | -2020.5773180 | -2020.9362401 | 0.3589221 | 0.0000000 | 2020.9362401 | ||||||
cm-1 | 345.8 | 307.7 | 38.1 | ||||||||
eV | -54982.705 | 0.043 | -54982.662 | -54992.472 | 0.038 | -54992.434 | 9.767 | 0.005 | 9.771 | 0.000 | 54992.472 |