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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 | -342.1188186 | -342.4754615 | 0.3566429 | 0.0000000 | 342.4754615 | ||||||
cm-1 | 2870.2 | 2819.0 | 51.2 | ||||||||
eV | -9309.526 | 0.356 | -9309.171 | -9319.231 | 0.350 | -9318.882 | 9.705 | 0.006 | 9.711 | 0.000 | 9319.231 |