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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 | -289.6604795 | -289.9576660 | 0.2971866 | 0.0000000 | 289.9576660 | ||||||
cm-1 | 1031.5 | 971.3 | 60.2 | ||||||||
eV | -7882.062 | 0.128 | -7881.935 | -7890.149 | 0.120 | -7890.029 | 8.087 | 0.007 | 8.094 | 0.000 | 7890.149 |