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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 | -324.3634249 | -324.5426454 | 0.1792204 | 0.0000000 | 324.5426454 | ||||||
cm-1 | 53.7 | 74.6 | -20.9 | ||||||||
eV | -8826.378 | 0.007 | -8826.371 | -8831.255 | 0.009 | -8831.245 | 4.877 | -0.003 | 4.874 | 0.000 | 8831.255 |