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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 | -896.7050376 | -897.1759902 | 0.4709526 | 0.0000000 | 897.1759902 | ||||||
cm-1 | 2633.5 | 2138.1 | 495.4 | ||||||||
eV | -24400.585 | 0.327 | -24400.258 | -24413.400 | 0.265 | -24413.135 | 12.815 | 0.061 | 12.877 | 0.000 | 24413.400 |