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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Calculated > Moments of inertia | |
| semi-empirical | AM1 | 84.633 88.088 172.722 |
|---|---|---|
| PM3 | 85.497 86.300 171.797 |
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| PM6 | 85.611 87.725 173.336 |
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| composite | G4 | 83.346 86.649 169.995 |
| molecular mechanics | DREIDING | 84.175 85.092 169.268 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 85.239 87.919 173.157 |
83.776 87.693 171.470 |
84.691 86.933 171.623 |
82.974 86.316 169.290 |
84.166 86.097 170.263 |
84.148 86.073 170.220 |
81.844 84.743 166.587 |
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| density functional | B1B95 | 86.482 89.913 176.395 |
85.019 89.416 174.435 |
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| B3LYP | 87.162 90.463 177.626 |
85.587 89.763 175.350 |
86.501 89.244 175.745 |
84.700 88.264 172.964 |
85.862 88.387 174.248 |
85.883 88.416 174.299 |
83.161 86.198 169.359 |
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| PBEPBE | 83.910 87.289 171.199 |
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| Moller Plesset perturbation | MP2 | 89.376 93.141 182.517 |
85.950 90.518 176.468 |
88.159 91.423 179.582 |
84.848 88.782 173.630 |
87.971 90.864 178.835 |
87.926 90.838 178.764 |
83.312 86.818 170.131 |
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