![]() ![]() The scaling hardly affects chemical shifts. The application of ‘scaled- zora’ scaling factors deteriorates the shielding constants and is therefore not recommended. However, chemical shifts agree well with fully relativistic calculations. In line with previous work, it is found that absolute shielding constants for Hg are not accurately predicted with zora. New fully relativistic density functional theory (DFT) benchmark data are compared with zora and literature reference values. Contributions from density-gradient dependent terms in the response kernel contribute about 30–40%. ![]() Mercury chemical shifts for mercury dihalides are also noticeably altered. The XC response markedly improves calculated proton chemical shifts for hydrogen halides. Further, corrections to the shielding arising from scaling factors in the zeroth-order regular approximation ( zora) relativistic framework are investigated. The term vanishes in the absence of spin-orbit coupling. The relativistic NMR module of the Amsterdam Density Functional (ADF) package, which is frequently utilised in studies of heavy atom NMR chemical shifts, is extended to calculate a hitherto neglected term from the response of the exchange-correlation (XC) potential. ![]()
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