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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 | -5147.2579270 | -5147.6472010 | 0.3892740 | 0.0000000 | 5147.6472010 | ||||||
cm-1 | 180.4 | 157.8 | 22.6 | ||||||||
eV | -140064.011 | 0.022 | -140063.989 | -140074.604 | 0.020 | -140074.584 | 10.593 | 0.003 | 10.595 | 0.000 | 140074.604 |