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Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules 期刊论文
INORGANIC CHEMISTRY, 2019, 卷号: 58, 期号: 15, 页码: 9796-9810
Authors:  Wei, R;  Fang, ZT;  Vasiliu, M;  Dixon, DA;  Andrews, L;  Gong, Y
View  |  Adobe PDF(2531Kb)  |  Favorite  |  View/Download:59/12  |  Submit date:2020/10/16
DENSITY-FUNCTIONAL CALCULATIONS  2ND-ORDER PERTURBATION-THEORY  COUPLED-CLUSTER THEORY  MATRIX-ISOLATION  OXYGEN DIFLUORIDE  BENCHMARK CALCULATIONS  ELECTRONIC-STRUCTURE  VIBRATIONAL-SPECTRA  TRIPLE EXCITATIONS  CORRELATION-ENERGY  
On the gold-ligand covalency in linear [AuX2](-) complexes 期刊论文
DALTON TRANSACTIONS, 2015, 卷号: 44, 期号: 12, 页码: 5535—5546
Authors:  Xiong, XG;  Wang, YL;  Xu, CQ;  Qiu, YH;  Wang, LS;  Li, J
View  |  Adobe PDF(2174Kb)  |  Favorite  |  View/Download:113/30  |  Submit date:2015/12/09
Correlated Molecular Calculations  Coupled-cluster Calculations  Order Regular Approximation  Natural Resonance Theory  Consistent Basis-sets  Convergent Basis-sets  Gaussian-basis Sets  Theoretical Chemistry  Electronic-structure  Superheavy Elements