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Ab initio converse NMR approach for pseudopotentials

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TABLE II. Chemical shielding in ppm of a hydrogen atom in a water molecule. The shielding is given as a function of the magnitude of the microscopic dipole 兩 m s 兩 共 in units of Bohr magneton ␮ B 兲 and the energy convergence criterion E conv 共 in units of
TABLE III. Electronic configuration and cut-off radii for the norm-conserving pseudopotentials used in the present work.
FIG. 1. 共 Color online 兲 Experimental vs calculated 19 F chemical shifts in ppm with respect to CF 3 Cl
FIG. 2. 共 Color online 兲 The molecular structure of the metal- metal-locene, tetramethylcyclopentadienyl copper 共 i 兲 triphenylphosphine 共 CpCuPPh3 兲

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