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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 | -75.4662117 | -75.8531857 | 0.3869740 | 0.0000000 | 75.8531857 | ||||||
cm-1 | 648.4 | 906.4 | -258.0 | ||||||||
eV | -2053.540 | 0.080 | -2053.460 | -2064.070 | 0.112 | -2063.958 | 10.530 | -0.032 | 10.498 | 0.000 | 2064.070 |