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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 | -404.8474047 | -405.1098332 | 0.2624285 | 0.0000000 | 405.1098332 | ||||||
cm-1 | 150.4 | 268.2 | -117.8 | ||||||||
eV | -11016.458 | 0.019 | -11016.439 | -11023.599 | 0.033 | -11023.566 | 7.141 | -0.015 | 7.126 | 0.000 | 11023.599 |