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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 | -342.1764402 | -342.5411891 | 0.3647489 | -342.1764273 | 0.3647618 | ||||||
cm-1 | 2837.4 | 2823.4 | 14.0 | ||||||||
eV | -9311.094 | 0.352 | -9310.743 | -9321.020 | 0.350 | -9320.670 | 9.925 | 0.002 | 9.927 | -9311.094 | 9.926 |