Electron-correlated calculations, nuclear independence

As suggested by Mo and Schleyer [7a], a reference molecule with the same number of diene conjugations is a better choice than a molecule with the same number of ji-electrons, because the ASE values (computed using the block-localized wave function, BLW, method) exhibit a better correlation with the nuclear-independent chemical shift (NICS) values. We followed their suggestion and adopted the former approach for the calculation of the ASEs using the AE values derived from the EDA. 

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