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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 | -5143.6580171 | -5144.0486680 | 0.3906509 | 0.0000000 | 5144.0486680 | ||||||
cm-1 | 186.7 | 163.1 | 23.7 | ||||||||
eV | -139966.053 | 0.023 | -139966.030 | -139976.683 | 0.020 | -139976.663 | 10.630 | 0.003 | 10.633 | 0.000 | 139976.683 |