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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 | -5139.7127140 | -5140.0957559 | 0.3830419 | 0.0000000 | 5140.0957559 | ||||||
cm-1 | 180.4 | 160.1 | 20.4 | ||||||||
eV | -139858.696 | 0.022 | -139858.673 | -139869.119 | 0.020 | -139869.099 | 10.423 | 0.003 | 10.426 | 0.000 | 139869.119 |