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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 | -324.3911398 | -324.5645641 | 0.1734243 | 0.0000000 | 324.5645641 | ||||||
cm-1 | 51.4 | 84.2 | -32.8 | ||||||||
eV | -8827.132 | 0.006 | -8827.125 | -8831.851 | 0.010 | -8831.841 | 4.719 | -0.004 | 4.715 | 0.000 | 8831.851 |