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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 | -2646.1341826 | -2646.5025332 | 0.3683506 | 0.0000000 | 2646.5025332 | ||||||
cm-1 | 483.7 | 395.4 | 88.3 | ||||||||
eV | -72004.973 | 0.060 | -72004.913 | -72014.996 | 0.049 | -72014.947 | 10.023 | 0.011 | 10.034 | 0.000 | 72014.996 |