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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 | -5147.2415698 | -5147.6264229 | 0.3848532 | 0.0000000 | 5147.6264229 | ||||||
cm-1 | 175.1 | 156.9 | 18.2 | ||||||||
eV | -140063.566 | 0.022 | -140063.544 | -140074.039 | 0.019 | -140074.019 | 10.472 | 0.002 | 10.475 | 0.000 | 140074.039 |