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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 | -893.7720186 | -894.1661090 | 0.3940904 | 0.0000000 | 894.1661090 | ||||||
cm-1 | 3641.8 | 2994.1 | 647.6 | ||||||||
eV | -24320.773 | 0.452 | -24320.322 | -24331.497 | 0.371 | -24331.126 | 10.724 | 0.080 | 10.804 | 0.000 | 24331.497 |