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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 | -5147.1930931 | -5147.5776747 | 0.3845816 | 0.0000000 | 5147.5776747 | ||||||
cm-1 | 182.8 | 163.1 | 19.6 | ||||||||
eV | -140062.247 | 0.023 | -140062.224 | -140072.712 | 0.020 | -140072.692 | 10.465 | 0.002 | 10.467 | 0.000 | 140072.712 |