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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 | -324.3874023 | -324.5653615 | 0.1779592 | 0.0000000 | 324.5653615 | ||||||
cm-1 | 54.0 | 77.6 | -23.6 | ||||||||
eV | -8827.030 | 0.007 | -8827.023 | -8831.873 | 0.010 | -8831.863 | 4.843 | -0.003 | 4.840 | 0.000 | 8831.873 |