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Products of Moments of Inertia for C6H12O6 (Inositol)

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Products of moments of inertia in 108 amu3Å6
Methods with predefined basis sets
composite G2 2.421
G3 2.421
G3B3 2.680
G4 2.650
CBS-Q 2.617

Products of moments of inertia in 108 amu3Å6
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 2.833 2.621 2.621 2.619 2.512 2.504 2.513 2.502 2.497 2.492   2.498 2.496 2.487   2.491
density functional LSDA   2.581     2.479 2.472 2.490 2.460 2.457 2.443     2.469 2.435    
BLYP 3.472 2.989 2.989 3.002 2.855 2.846 2.873 2.854 2.849 2.822   2.842 2.838 2.822    
B1B95 3.017 2.655 2.655 2.661 2.542 2.542 2.547 2.524 2.521 2.513   2.517 2.525 2.502    
B3LYP 3.201 2.794 2.794 2.807 2.679 2.670 2.689 2.672 2.667 2.649   2.660 2.663 2.644    
B3LYPultrafine   2.794     2.679 2.671 2.690 2.672       2.661 2.663 2.644    
B3PW91 3.109 2.743 2.743 2.744 2.621 2.613 2.626 2.606 2.602 2.593   2.598 2.605 2.584    
mPW1PW91 3.048 2.700 2.700 2.702 2.583 2.575 2.587 2.568 2.564 2.556   2.561 2.567 2.547    
M06-2X 2.968 2.707 2.708 2.677 2.567 2.560 2.572 2.559 2.553 2.538   2.548 2.550 2.534    
PBEPBE 3.271 2.865 2.865 2.871 2.735 2.727 2.746 2.723 2.719 2.705   2.717 2.718 2.699    
PBEPBEultrafine   2.866     2.735 2.727 2.746 2.723       2.717 2.718 2.700    
PBE1PBE 3.024 2.693 2.693 2.695 2.576 2.576 2.581 2.561 2.557 2.550   2.555 2.559 2.541    
HSEh1PBE 3.035 2.691 2.692 2.697 2.578 2.570 2.584 2.565 2.561 2.552   2.559 2.562 2.544    
TPSSh   2.822 2.822 2.819 2.681 2.673 2.687 2.668   2.652   2.660 2.667 2.644    
wB97X-D     2.707   2.594   2.598   2.576     2.572 2.598 2.557 2.562  
B97D3   2.862     2.724   2.732   2.709   2.689 2.703   2.688 2.696  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3.138 2.860 2.860 2.922 2.616 2.602 2.624 2.588 2.580 2.545   2.578 2.615 2.552    
MP2=FULL 3.135 2.856 2.856 2.918 2.597 2.582 2.604 2.569 2.560 2.483   2.566 2.601 2.487    
B2PLYP 3.136 2.793 2.793 2.822 2.640 2.630 2.649 2.628 2.622 2.601   2.619 2.629 2.601    
B2PLYP=FULL 3.135 2.792 2.792 2.821 2.634 2.623 2.643 2.622 2.616 2.582   2.616 2.625 2.582    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.883 2.883 2.930 2.632 2.618 2.638 2.608 2.599 2.560   2.595 2.634 2.561    
Coupled Cluster CCD   2.857 2.857 2.908 2.618 2.604 2.622 2.593 2.584 2.548   2.577 2.621      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Products of moments of inertia in 108 amu3Å6
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.766 2.609 2.749 2.593 2.690 2.690     2.487
density functional B3LYP 3.014 2.815 2.979 2.793 2.890 2.891     2.644
PBEPBE                 2.699
Moller Plesset perturbation MP2 3.198 2.764 3.118 2.715 3.101 3.097     2.551
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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