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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 | -342.0303166 | -342.3907373 | 0.3604207 | 0.0000000 | 342.3907373 | ||||||
cm-1 | 2869.4 | 2857.3 | 12.1 | ||||||||
eV | -9307.118 | 0.356 | -9306.762 | -9316.926 | 0.354 | -9316.572 | 9.808 | 0.001 | 9.809 | 0.000 | 9316.926 |