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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 | -341.6559724 | -342.0059173 | 0.3499449 | 0.0000000 | 342.0059173 | ||||||
cm-1 | 2879.8 | 2846.9 | 32.9 | ||||||||
eV | -9296.932 | 0.357 | -9296.575 | -9306.454 | 0.353 | -9306.101 | 9.522 | 0.004 | 9.527 | 0.000 | 9306.454 |