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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 | -15.4930505 | -15.9174673 | 0.4244168 | 0.0000000 | 15.9174673 | ||||||
cm-1 | 1782.8 | 2788.2 | -1005.5 | ||||||||
eV | -421.587 | 0.221 | -421.366 | -433.136 | 0.346 | -432.791 | 11.549 | -0.125 | 11.424 | 0.000 | 433.136 |