Exploring systematic discrepancies in DFT calculations of chlorine nuclear quadrupole couplings
Previous studies have revealed significant discrepancies between density functional theory (DFT)-calculated and experimental nuclear quadrupolar coupling constants (CQ) for chlorine atoms, particularly in ionic solids. Various aspects of the computations are systematically investigated here, includi...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2017
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