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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 | -324.3768720 | -324.5639039 | 0.1870319 | 0.0000000 | 324.5639039 | ||||||
cm-1 | 50.6 | 76.3 | -25.6 | ||||||||
eV | -8826.744 | 0.006 | -8826.737 | -8831.833 | 0.009 | -8831.824 | 5.089 | -0.003 | 5.086 | 0.000 | 8831.833 |