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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 | -896.9032611 | -897.2821312 | 0.3788702 | 0.0000000 | 897.2821312 | ||||||
cm-1 | 3645.9 | 3080.4 | 565.5 | ||||||||
eV | -24405.979 | 0.452 | -24405.527 | -24416.289 | 0.382 | -24415.907 | 10.310 | 0.070 | 10.380 | 0.000 | 24416.289 |