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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 | -2075.8786646 | -2076.1609382 | 0.2822736 | 0.0000000 | 2076.1609382 | ||||||
cm-1 | 1001.4 | 947.9 | 53.5 | ||||||||
eV | -56487.531 | 0.124 | -56487.407 | -56495.212 | 0.118 | -56495.095 | 7.681 | 0.007 | 7.688 | 0.000 | 56495.212 |