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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 | -433.3681728 | -433.7886823 | 0.4205095 | 0.0000000 | 433.7886823 | ||||||
cm-1 | 610.6 | 552.9 | 57.7 | ||||||||
eV | -11792.548 | 0.076 | -11792.472 | -11803.990 | 0.069 | -11803.922 | 11.443 | 0.007 | 11.450 | 0.000 | 11803.990 |