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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 | -896.8193947 | -897.2009940 | 0.3815993 | 0.0000000 | 897.2009940 | ||||||
cm-1 | 3952.9 | 3319.9 | 632.9 | ||||||||
eV | -24403.697 | 0.490 | -24403.207 | -24414.081 | 0.412 | -24413.669 | 10.384 | 0.078 | 10.462 | 0.000 | 24414.081 |