New efficient pecS- ( = 1, 2) basis sets for quantum chemical calculations of P NMR chemical shifts
The basis sets that are used in the quantum chemical calculations of 31 P NMR chemical shifts have always been one of the most important factors of accuracy. Regardless of what high-quality approach is employed, using basis sets of insufficient flexibility in the important angular regions may give p...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2023-07, Vol.25 (28), p.18728-18741 |
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