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- W3130502368 abstract "Abstract The PBE0 functional in combination with a new highly economical triple zeta basis set 3z‐S was applied for the benchmark calculations of 13 C NMR chemical shifts in a series of 16 plant and marine antimalarial natural products involving quinine, neoquassin ether, korundamine A, cycleanine, 10′‐hydroxyusambarensine, sarachine, matopensine, acantholactam, vertine, lobatin B, domesticulide B, bielschowskysin, oxojatrophadiene, jasplakinolide Q, ellagic acid, and trioxacarcin D. 13 C NMR chemical shifts calculated with a new basis set 3z‐S demonstrated a markedly good agreement with available experimental data characterized with a corrected mean absolute error of about 2 ppm for the range of 200 ppm. The acceptable accuracy of 3z‐S when compared to larger basis sets, can be obtained at a reduced cost, which provides a prospective use of 3z‐S basis set for 13 C NMR calculations in a wide series of natural products." @default.
- W3130502368 created "2021-03-01" @default.
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- W3130502368 date "2021-02-20" @default.
- W3130502368 modified "2023-09-23" @default.
- W3130502368 title "Benchmark density functional theory calculations of 13 C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z‐S" @default.
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- W3130502368 doi "https://doi.org/10.1002/qua.26639" @default.
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