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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 | -395.4997830 | -395.9403160 | 0.4405330 | 0.0000000 | 395.9403160 | ||||||
cm-1 | 679.3 | 698.2 | -18.9 | ||||||||
eV | -10762.096 | 0.084 | -10762.012 | -10774.084 | 0.087 | -10773.997 | 11.988 | -0.002 | 11.985 | 0.000 | 10774.084 |