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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 | -17.9033805 | -18.2051916 | 0.3018111 | 0.0000000 | 18.2051916 | ||||||
cm-1 | 13425.7 | 13661.8 | -236.1 | ||||||||
eV | -487.176 | 1.665 | -485.511 | -495.388 | 1.694 | -493.695 | 8.213 | -0.029 | 8.183 | 0.000 | 495.388 |