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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 | -189.2058151 | -189.5589658 | 0.3531507 | 0.0000000 | 189.5589658 | ||||||
cm-1 | 6600.8 | 6629.8 | -29.0 | ||||||||
eV | -5148.552 | 0.818 | -5147.734 | -5158.162 | 0.822 | -5157.340 | 9.610 | -0.004 | 9.606 | 0.000 | 5158.162 |