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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 | -93.2282075 | -93.5180900 | 0.2898824 | 0.0000000 | 93.5180900 | ||||||
cm-1 | 5532.8 | 5781.1 | -248.3 | ||||||||
eV | -2536.869 | 0.686 | -2536.183 | -2544.757 | 0.717 | -2544.040 | 7.888 | -0.031 | 7.857 | 0.000 | 2544.757 |