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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 | -129.9044102 | -130.2806858 | 0.3762756 | 0.0000000 | 130.2806858 | ||||||
cm-1 | 2903.1 | 2882.1 | 21.0 | ||||||||
eV | -3534.879 | 0.360 | -3534.519 | -3545.118 | 0.357 | -3544.760 | 10.239 | 0.003 | 10.242 | 0.000 | 3545.118 |