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Table S1. Mulliken and Natural Bond Orbital (NBO) population analysis (net atomic charges, q and bond
orbital population, bop) of CXNO (X = Cl, Br) species in their 1A′′′′ ground states (3A″″″″ ground state for
halo-carbonylnitrenes), computed at the B3LYP/ 6-31G(d,p) level of theory.
q bop
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Ground and excited state CASPT 2 geometry optimisations of small organic molecules.
It should be noted, that in contrast to all other prediction methods for aqueous solubility COSMO-RSol is able to predict solubility in almost arbitrary solvents and solvent
The bond lengths were allowed to refine in an interval that was 0.05 Å larger than the maximum values of all occurences of the respective bond, the bond stretching force constants
The Chemistry of the Carbon-Carbon Triple Bond; John Wiley & Sons: New York, 1978; Vol... CODATA Key Values for
Dipole means internal electrostatic field, resulting in a point “permanent dipole” located on the first atom in the pair, dipole means
Selected frontier molecular orbitals (FMOs) of Clhfaox and
Selected frontier molecular orbitals (FMOs) of
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