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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 | -958.7851338 | -959.0939150 | 0.3087812 | 0.0000000 | 959.0939150 | ||||||
cm-1 | 3701.0 | 3323.1 | 377.9 | ||||||||
eV | -26089.870 | 0.459 | -26089.411 | -26098.273 | 0.412 | -26097.861 | 8.402 | 0.047 | 8.449 | 0.000 | 26098.273 |