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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 | -341.6584033 | -342.0086874 | 0.3502841 | 0.0000000 | 342.0086874 | ||||||
cm-1 | 2845.1 | 2812.3 | 32.8 | ||||||||
eV | -9296.998 | 0.353 | -9296.645 | -9306.530 | 0.349 | -9306.181 | 9.532 | 0.004 | 9.536 | 0.000 | 9306.530 |