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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 | -797.3325053 | -797.6571348 | 0.3246295 | 0.0000000 | 797.6571348 | ||||||
cm-1 | 3950.8 | 3893.2 | 57.7 | ||||||||
eV | -21696.521 | 0.490 | -21696.031 | -21705.354 | 0.483 | -21704.872 | 8.834 | 0.007 | 8.841 | 0.000 | 21705.354 |