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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 | -5144.3833536 | -5144.7608869 | 0.3775333 | 0.0000000 | 5144.7608869 | ||||||
cm-1 | 186.0 | 155.8 | 30.3 | ||||||||
eV | -139985.790 | 0.023 | -139985.767 | -139996.063 | 0.019 | -139996.044 | 10.273 | 0.004 | 10.277 | 0.000 | 139996.063 |