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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 | -54.7021659 | -55.2023992 | 0.5002334 | 0.0000000 | 55.2023992 | ||||||
cm-1 | 1435.8 | 1551.5 | -115.7 | ||||||||
eV | -1488.522 | 0.178 | -1488.344 | -1502.134 | 0.192 | -1501.941 | 13.612 | -0.014 | 13.598 | 0.000 | 1502.134 |