CSGTs

A similar system to that discussed in ref. [44] (tetrazine, tetrazole and pyrrole) has been studied by Manalo et al. [47] by means of the CSGT/ASC method at the B3LYP/6-311++G(2d,2p) level. The cavity was defined by using the Pauling radius for each solute atom. In this paper the effects of geometric relaxation (indirect effects) are found to be small, and the direct influence of the intensity of the solvent reaction field on the shielding constants dominates. However, the indirect effect has been found to be important for N, A-dimethylacetamidine in IEF-PCM calculations [48],... 

Figure 29 NICS values for thienothiophenes (128a-b), all calculated at the CSGT-HF/6-31+G level of theory. Values in parentheses are TREs in units of /3. ...

The formulas have been elaborated for the four computational methods more in use in the calculation of NMR properties GIAO [55], CSGT [56], IGLO [57], and LORG [58], and implemented for GIAO and CSGT. 

The magnetic fieid B points toward the viewer. The structures were optimized at the B3LYP/6-31G ievei of density function theory. The current density was caicuiated using the continuous set of gauge transformation (CSGT) method [54]. 

YGTM HSTG I gTVPGQN VA CSGT IADEKNGGYLV GLTDYIFSWSMSPAEPD ILYWVggPEH Ig E ... 

If the wall is at the same temperature as its surroundings, the net energy flux will be zero and qb = di = CgT. In this case, the emissivity has to equal the absorptivity (e = a) this is known as KirchhofFs law. From Eq. 5.81, it can be deduced that the energy flux through any plane in a space equals qt = CsgT. ... 

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