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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 | -323.8171165 | -324.4016803 | 0.5845637 | 0.0000000 | 324.4016803 | ||||||
cm-1 | 2177.0 | 2632.4 | -455.4 | ||||||||
eV | -8811.512 | 0.270 | -8811.242 | -8827.419 | 0.326 | -8827.092 | 15.907 | -0.056 | 15.850 | 0.000 | 8827.419 |