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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 | -115.1506054 | -115.4378918 | 0.2872864 | 0.0000000 | 115.4378918 | ||||||
cm-1 | 9167.4 | 9248.6 | -81.1 | ||||||||
eV | -3133.407 | 1.137 | -3132.271 | -3141.225 | 1.147 | -3140.078 | 7.817 | -0.010 | 7.807 | 0.000 | 3141.225 |