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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 | -1416.4747422 | -1416.7576135 | 0.2828713 | 0.0000000 | 1416.7576135 | ||||||
cm-1 | 1856.9 | 1588.2 | 268.7 | ||||||||
eV | -38544.238 | 0.230 | -38544.008 | -38551.935 | 0.197 | -38551.738 | 7.697 | 0.033 | 7.731 | 0.000 | 38551.935 |