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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 | -322.2844669 | -322.4781824 | 0.1937155 | 0.0000000 | 322.4781824 | ||||||
cm-1 | 56.8 | 125.3 | -68.5 | ||||||||
eV | -8769.806 | 0.007 | -8769.799 | -8775.078 | 0.016 | -8775.062 | 5.271 | -0.008 | 5.263 | 0.000 | 8775.078 |