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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 | -2549.6053018 | -2550.0325514 | 0.4272496 | 0.0000000 | 2550.0325514 | ||||||
cm-1 | 965.5 | 1164.7 | -199.2 | ||||||||
eV | -69378.289 | 0.120 | -69378.169 | -69389.915 | 0.144 | -69389.770 | 11.626 | -0.025 | 11.601 | 0.000 | 69389.915 |