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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 | -75.4826692 | -75.8804964 | 0.3978273 | 0.0000000 | 75.8804964 | ||||||
cm-1 | 625.6 | 907.9 | -282.3 | ||||||||
eV | -2053.988 | 0.078 | -2053.910 | -2064.813 | 0.113 | -2064.701 | 10.825 | -0.035 | 10.790 | 0.000 | 2064.813 |