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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 | -897.1969064 | -897.5588984 | 0.3619920 | 0.0000000 | 897.5588984 | ||||||
cm-1 | 3756.5 | 3112.0 | 644.5 | ||||||||
eV | -24413.969 | 0.466 | -24413.504 | -24423.820 | 0.386 | -24423.434 | 9.850 | 0.080 | 9.930 | 0.000 | 24423.820 |