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|Title:||The prediction of vibrational frequencies of inorganic molecules using density functional theory|
|Citation:||Bytheway, I.,Wong, M.W. (1998-01-16). The prediction of vibrational frequencies of inorganic molecules using density functional theory. Chemical Physics Letters 282 (3-4) : 219-226. ScholarBank@NUS Repository.|
|Abstract:||Vibrational frequencies for 50 inorganic molecules (511 frequencies) have been calculated using the S-VWN (LSDA), B-LYP and B3-LYP functionals in conjunction with either the 6-311G* basis set or the LANL2DZ effective core potential (ECP). All methods yielded reasonable agreement with experiment, with overall root mean square errors from the 6-311G* calculations (38-39 cm-1) being slightly smaller than the LANL2DZ results (44-47 cm-1). Results obtained using the 6-31G* basis set suggest that the larger RMS values obtained for the LANL2DZ calculations can be attributed to the ECP appproximation.|
|Source Title:||Chemical Physics Letters|
|Appears in Collections:||Staff Publications|
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