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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 | -170.4026289 | -170.7929931 | 0.3903642 | 0.0000000 | 170.7929931 | ||||||
cm-1 | 10386.4 | 10716.2 | -329.8 | ||||||||
eV | -4636.891 | 1.288 | -4635.604 | -4647.514 | 1.329 | -4646.185 | 10.622 | -0.041 | 10.581 | 0.000 | 4647.514 |