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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 | -89.7930165 | -90.0038818 | 0.2108653 | 0.0000000 | 90.0038818 | ||||||
cm-1 | 817.1 | 935.2 | -118.1 | ||||||||
eV | -2443.392 | 0.101 | -2443.291 | -2449.130 | 0.116 | -2449.014 | 5.738 | -0.015 | 5.723 | 0.000 | 2449.130 |