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@proceedings{1159414,
author = {Vícha, Jan and Marek, Radek},
booktitle = {Winter School in Theoretical chemistry 2013, Helsinki, Finland},
keywords = {NMR; chemical shift; PBE0-40; calibration of the functionals;},
language = {eng},
title = {Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes},
year = {2013}
}
TY - CONF
ID - 1159414
AU - Vícha, Jan - Marek, Radek
PY - 2013
TI - Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes
KW - NMR
KW - chemical shift
KW - PBE0-40
KW - calibration of the functionals;
N2 - The amount of exact-exchange admixture in hybrid GGA functionals (e.g., PBE0) is the key for precise prediction of NMR chemical shifts in transition metal complexes. It was calibrated relative to experiment for platinum(II), platinum(IV) and iridium(III), palladium(II), and gold(III) complexes. With the 40% of exact exchange in PBE0 functional (PBE0-40), we are able to predict the 13C and 15N NMR chemical shifts with RMSDs from experiment of about 1-2 ppm (compared to RMSDs about ~4-7 ppm for standard hybrid GGA functionals).
ER -
VÍCHA, Jan a Radek MAREK. Prediction of relativistic NMR chemical shifts in various heavy transition-metal complexes. In \textit{Winter School in Theoretical chemistry 2013, Helsinki, Finland}. 2013.
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