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3 hybridization. Physically this means that the spin density distribution around the nitrogen donor is more spherical than would be suggested from the simple picture of bonding.
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85037316837
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It is noted that the nonrelativistic results obtained from the ADF calculations were found to be within 1 MHz of the values obtained with ORCA. We feel that this is encouraging due to the significant methodological differences in the two programs and is taken as an indication that the basis set used in this study is reasonably converged for hyperfine structure calculations.
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15a for the spin-restricted case
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15a for the spin-restricted case.
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85037303891
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The effective nuclear charge entering Koseki's treatment are 1.0 for H, 4.55 for N, and 17.69 for copper
-
The effective nuclear charge entering Koseki's treatment are 1.0 for H, 4.55 for N, and 17.69 for copper.
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120
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0034721434
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85037291837
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note
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45,22 It is therefore reasonable to expect that the values obtained for the orbital contribution to the nitrogen HFC may be in error by about a factor of 2 which would still lead to the conclusion that they are negligible in the present case.
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124
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0000360975
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Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC
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