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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 | -299.2390592 | -299.5223063 | 0.2832470 | 0.0000000 | 299.5223063 | ||||||
cm-1 | 404.5 | 349.6 | 54.9 | ||||||||
eV | -8142.709 | 0.050 | -8142.659 | -8150.416 | 0.043 | -8150.373 | 7.708 | 0.007 | 7.714 | 0.000 | 8150.416 |