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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 | -242.8353935 | -243.0860914 | 0.2506979 | 0.0000000 | 243.0860914 | ||||||
cm-1 | 2529.1 | 2182.3 | 346.8 | ||||||||
eV | -6607.887 | 0.314 | -6607.574 | -6614.709 | 0.271 | -6614.438 | 6.822 | 0.043 | 6.865 | 0.000 | 6614.709 |