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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 | -111.4349558 | -111.7278517 | 0.2928959 | 0.0000000 | 111.7278517 | ||||||
cm-1 | 11133.9 | 11348.2 | -214.3 | ||||||||
eV | -3032.299 | 1.380 | -3030.919 | -3040.269 | 1.407 | -3038.862 | 7.970 | -0.027 | 7.944 | 0.000 | 3040.269 |