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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 | -948.2750070 | -948.5670179 | 0.2920110 | 0.0000000 | 948.5670179 | ||||||
cm-1 | 3885.7 | 3782.2 | 103.5 | ||||||||
eV | -25803.875 | 0.482 | -25803.393 | -25811.821 | 0.469 | -25811.352 | 7.946 | 0.013 | 7.959 | 0.000 | 25811.821 |