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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 | -323.7210060 | -324.2533960 | 0.5323900 | 0.0000000 | 324.2533960 | ||||||
cm-1 | 2049.1 | 2573.0 | -523.9 | ||||||||
eV | -8808.897 | 0.254 | -8808.643 | -8823.384 | 0.319 | -8823.065 | 14.487 | -0.065 | 14.422 | 0.000 | 8823.384 |