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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 | -5147.2202244 | -5147.6059808 | 0.3857563 | 0.0000000 | 5147.6059808 | ||||||
cm-1 | 181.6 | 163.1 | 18.5 | ||||||||
eV | -140062.985 | 0.023 | -140062.963 | -140073.482 | 0.020 | -140073.462 | 10.497 | 0.002 | 10.499 | 0.000 | 140073.482 |