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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 | -896.7441527 | -897.1236954 | 0.3795427 | 0.0000000 | 897.1236954 | ||||||
cm-1 | 3604.6 | 3061.4 | 543.3 | ||||||||
eV | -24401.649 | 0.447 | -24401.202 | -24411.977 | 0.380 | -24411.598 | 10.328 | 0.067 | 10.395 | 0.000 | 24411.977 |