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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 | -15.4277545 | -15.8560874 | 0.4283328 | 0.0000000 | 15.8560874 | ||||||
cm-1 | 1826.4 | 2712.3 | -885.9 | ||||||||
eV | -419.811 | 0.226 | -419.584 | -431.466 | 0.336 | -431.130 | 11.656 | -0.110 | 11.546 | 0.000 | 431.466 |