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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 | -92.8513488 | -93.0488107 | 0.1974619 | 0.0000000 | 93.0488107 | ||||||
cm-1 | 5861.5 | 5809.1 | 52.4 | ||||||||
eV | -2526.614 | 0.727 | -2525.887 | -2531.987 | 0.720 | -2531.267 | 5.373 | 0.006 | 5.380 | 0.000 | 2531.987 |