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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 | -342.1664366 | -342.5309958 | 0.3645592 | 0.0000000 | 342.5309958 | ||||||
cm-1 | 2834.4 | 2814.4 | 20.0 | ||||||||
eV | -9310.822 | 0.351 | -9310.471 | -9320.742 | 0.349 | -9320.393 | 9.920 | 0.002 | 9.923 | 0.000 | 9320.742 |