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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 | -75.7928698 | -76.2315840 | 0.4387141 | 0.0000000 | 76.2315840 | ||||||
cm-1 | 3998.3 | 4536.0 | -537.7 | ||||||||
eV | -2062.429 | 0.496 | -2061.933 | -2074.367 | 0.562 | -2073.804 | 11.938 | -0.067 | 11.871 | 0.000 | 2074.367 |