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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 | -896.9784743 | -897.3621413 | 0.3836670 | 0.0000000 | 897.3621413 | ||||||
cm-1 | 3661.6 | 3063.4 | 598.2 | ||||||||
eV | -24408.026 | 0.454 | -24407.572 | -24418.466 | 0.380 | -24418.086 | 10.440 | 0.074 | 10.514 | 0.000 | 24418.466 |