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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 | -5142.0910844 | -5142.4772208 | 0.3861364 | 0.0000000 | 5142.4772208 | ||||||
cm-1 | 183.5 | 165.3 | 18.2 | ||||||||
eV | -139923.414 | 0.023 | -139923.392 | -139933.922 | 0.020 | -139933.901 | 10.507 | 0.002 | 10.510 | 0.000 | 139933.922 |