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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 | -75.4061366 | -75.8193273 | 0.4131907 | 0.0000000 | 75.8193273 | ||||||
cm-1 | 638.5 | 922.1 | -283.6 | ||||||||
eV | -2051.905 | 0.079 | -2051.826 | -2063.149 | 0.114 | -2063.034 | 11.243 | -0.035 | 11.208 | 0.000 | 2063.149 |