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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 | -416.2370654 | -416.5480130 | 0.3109476 | 0.0000000 | 416.5480130 | ||||||
cm-1 | 725.1 | 624.9 | 100.3 | ||||||||
eV | -11326.387 | 0.090 | -11326.297 | -11334.848 | 0.077 | -11334.770 | 8.461 | 0.012 | 8.474 | 0.000 | 11334.848 |