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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 | -342.1634818 | -342.5265387 | 0.3630569 | 0.0000000 | 342.5265387 | ||||||
cm-1 | 2844.2 | 2825.2 | 19.0 | ||||||||
eV | -9310.742 | 0.353 | -9310.389 | -9320.621 | 0.350 | -9320.271 | 9.879 | 0.002 | 9.882 | 0.000 | 9320.621 |