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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 | -342.1768843 | -342.5418732 | 0.3649889 | 0.0000000 | 342.5418732 | ||||||
cm-1 | 2848.0 | 2834.7 | 13.4 | ||||||||
eV | -9311.107 | 0.353 | -9310.753 | -9321.038 | 0.351 | -9320.687 | 9.932 | 0.002 | 9.934 | 0.000 | 9321.038 |