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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 | -1416.5023700 | -1416.7901919 | 0.2878219 | 0.0000000 | 1416.7901919 | ||||||
cm-1 | 1854.0 | 1574.1 | 280.0 | ||||||||
eV | -38544.990 | 0.230 | -38544.760 | -38552.822 | 0.195 | -38552.627 | 7.832 | 0.035 | 7.867 | 0.000 | 38552.822 |