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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 | -2574.0750757 | -2574.5056320 | 0.4305563 | 0.0000000 | 2574.5056320 | ||||||
cm-1 | 1179.5 | 1284.9 | -105.4 | ||||||||
eV | -70044.145 | 0.146 | -70043.999 | -70055.861 | 0.159 | -70055.702 | 11.716 | -0.013 | 11.703 | 0.000 | 70055.861 |