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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 | -15.9409869 | -16.2317028 | 0.2907159 | 0.0000000 | 16.2317028 | ||||||
cm-1 | 5447.0 | 5646.0 | -199.0 | ||||||||
eV | -433.776 | 0.675 | -433.101 | -441.687 | 0.700 | -440.987 | 7.911 | -0.025 | 7.886 | 0.000 | 441.687 |