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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 | -242.4787616 | -242.8625388 | 0.3837772 | 0.0000000 | 242.8625388 | ||||||
cm-1 | 2844.8 | 3826.2 | -981.5 | ||||||||
eV | -6598.183 | 0.353 | -6597.830 | -6608.626 | 0.474 | -6608.151 | 10.443 | -0.122 | 10.321 | 0.000 | 6608.626 |