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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 | -378.8834639 | -379.2816687 | 0.3982048 | 0.0000000 | 379.2816687 | ||||||
cm-1 | 552.7 | 622.9 | -70.2 | ||||||||
eV | -10309.943 | 0.069 | -10309.875 | -10320.779 | 0.077 | -10320.702 | 10.836 | -0.009 | 10.827 | 0.000 | 10320.779 |