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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 | -957.5579874 | -957.8490865 | 0.2910990 | 0.0000000 | 957.8490865 | ||||||
cm-1 | 3717.3 | 3363.2 | 354.0 | ||||||||
eV | -26056.478 | 0.461 | -26056.017 | -26064.399 | 0.417 | -26063.982 | 7.921 | 0.044 | 7.965 | 0.000 | 26064.399 |