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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 | -67.4312533 | -67.7686113 | 0.3373580 | 0.0000000 | 67.7686113 | ||||||
cm-1 | 3607.4 | 3281.3 | 326.1 | ||||||||
eV | -1834.898 | 0.447 | -1834.450 | -1844.078 | 0.407 | -1843.671 | 9.180 | 0.040 | 9.220 | 0.000 | 1844.078 |