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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 | -5147.6927432 | -5148.0793674 | 0.3866242 | 0.0000000 | 5148.0793674 | ||||||
cm-1 | 178.4 | 158.0 | 20.4 | ||||||||
eV | -140075.843 | 0.022 | -140075.821 | -140086.364 | 0.020 | -140086.344 | 10.521 | 0.003 | 10.523 | 0.000 | 140086.364 |