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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 | -111.5888298 | -111.8670152 | 0.2781854 | 0.0000000 | 111.8670152 | ||||||
cm-1 | 11038.5 | 11232.6 | -194.1 | ||||||||
eV | -3036.486 | 1.369 | -3035.118 | -3044.056 | 1.393 | -3042.664 | 7.570 | -0.024 | 7.546 | 0.000 | 3044.056 |