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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 | -895.5554479 | -895.9236784 | 0.3682305 | 0.0000000 | 895.9236784 | ||||||
cm-1 | 3760.9 | 3246.4 | 514.5 | ||||||||
eV | -24369.303 | 0.466 | -24368.837 | -24379.323 | 0.402 | -24378.921 | 10.020 | 0.064 | 10.084 | 0.000 | 24379.323 |