Basis set dependence of SO stretching frequencies and its consequences for IR and VCD spectra predictions
Using chiral tosylates as model systems we evaluate the effect of diffuse and polarization functions on the quality of predicted VCD and IR spectra. Polarization functions on sulfur are shown to be important to reliable determine ACs using VCD.
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2007 ◽
Vol 72
(1)
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pp. 15-50
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2021 ◽
Vol 42
(Supplement_1)
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pp. S59-S60
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1993 ◽
Vol 71
(10)
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pp. 1706-1712
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1975 ◽
Vol 53
(24)
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pp. 3747-3756
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2019 ◽
Vol 42
(1)
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pp. 129-147
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1996 ◽
Vol 252
(3-4)
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pp. 206-210
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1975 ◽
Vol 71
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pp. 906
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1998 ◽
Vol 63
(9)
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pp. 1409-1430
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