TY - JOUR
T1 - Performance of DFT for29Si NMR chemical shifts of silanes
AU - Heine, Thomas
AU - Goursot, Annick
AU - Seifert, Gotthard
AU - Weber, Jacques
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2001/1/25
Y1 - 2001/1/25
N2 - The predictive power of DFT, HF, and MP2 29Si NMR chemical shift calculations for silane molecules, including fluoro- and methylsilanes (SinH2n+2 (n = 1, ..., 5), SinF2n+2 (n = 1, ..., 3), and SiHmX4-m (X = F, CH3)) is compared. A systematic accumulation of error proportional to the number of hydrogen neighbors to silicon sites is observed for DFT for all applied exchange-correlation functionals, whereas MP2 is not affected by this problem. A proposed empirical correction scheme for DFT provides excellent agreement with experiment with any exchange-correlation functional employed in this study.
AB - The predictive power of DFT, HF, and MP2 29Si NMR chemical shift calculations for silane molecules, including fluoro- and methylsilanes (SinH2n+2 (n = 1, ..., 5), SinF2n+2 (n = 1, ..., 3), and SiHmX4-m (X = F, CH3)) is compared. A systematic accumulation of error proportional to the number of hydrogen neighbors to silicon sites is observed for DFT for all applied exchange-correlation functionals, whereas MP2 is not affected by this problem. A proposed empirical correction scheme for DFT provides excellent agreement with experiment with any exchange-correlation functional employed in this study.
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U2 - 10.1021/jp002495k
DO - 10.1021/jp002495k
M3 - Article
AN - SCOPUS:0035131684
VL - 105
SP - 620
EP - 626
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 3
ER -