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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 | -15.4500041 | -15.8685112 | 0.4185071 | 0.0000000 | 15.8685112 | ||||||
cm-1 | 1869.0 | 2743.5 | -874.5 | ||||||||
eV | -420.416 | 0.232 | -420.184 | -431.804 | 0.340 | -431.464 | 11.388 | -0.108 | 11.280 | 0.000 | 431.804 |