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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 | -7.2873321 | -7.6555985 | 0.3682663 | 0.0000000 | 7.6555985 | ||||||
cm-1 | 2712.4 | 2696.1 | 16.3 | ||||||||
eV | -198.298 | 0.336 | -197.962 | -208.319 | 0.334 | -207.985 | 10.021 | 0.002 | 10.023 | 0.000 | 208.319 |