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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 | -61.8683223 | -62.2846029 | 0.4162806 | 0.0000000 | 62.2846029 | ||||||
cm-1 | 471.7 | 542.4 | -70.8 | ||||||||
eV | -1683.523 | 0.058 | -1683.464 | -1694.850 | 0.067 | -1694.783 | 11.328 | -0.009 | 11.319 | 0.000 | 1694.850 |