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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 | -184.0157838 | -184.4888516 | 0.4730678 | 0.0000000 | 184.4888516 | ||||||
cm-1 | 1960.3 | 2393.4 | -433.1 | ||||||||
eV | -5007.324 | 0.243 | -5007.081 | -5020.197 | 0.297 | -5019.900 | 12.873 | -0.054 | 12.819 | 0.000 | 5020.197 |