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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 | -94.1959179 | -94.5518500 | 0.3559321 | 0.0000000 | 94.5518500 | ||||||
cm-1 | 8015.5 | 8833.0 | -817.5 | ||||||||
eV | -2563.201 | 0.994 | -2562.207 | -2572.887 | 1.095 | -2571.792 | 9.685 | -0.101 | 9.584 | 0.000 | 2572.887 |