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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 | -5139.6269197 | -5140.0093500 | 0.3824303 | 0.0000000 | 5140.0093500 | ||||||
cm-1 | 177.3 | 156.1 | 21.2 | ||||||||
eV | -139856.361 | 0.022 | -139856.339 | -139866.767 | 0.019 | -139866.748 | 10.406 | 0.003 | 10.409 | 0.000 | 139866.767 |