BSSE相关论文
本文以COCl2…H2O、COCl2…NH3、COCl2…H2S和COCl2…PH3体系为研究对象,在MP2水平下,使用aug-cc-pVTZ基组对它们进行几何优化和频......
与基础改正的优化几何学，频率和相互作用精力设置了 multi-dihydrogen 契约建筑群 C <SUB>4</SUB 的重叠错误(BSSE )> H <SUB>4</SU......
Theoretical characterization of single-electron iodine-bond weak interactions in CH_3…I-Y(Y=BH_2,H,C
Iodine-involved single-electron halogen bonds (SEXBs) weak interactions in the systems of CH3···I-Y(Y = BH2, H, CH3, ......
The interacting patterns and mechanism of the catechin and cytosine have been investigated using the density functional ......
The structures of the complexes generated by hexamethylenetetramine and nitric acid have been fully optimized by B3LYP m......
Density function M06 method has been used to optimize the geometries of camptothecin-cytosine at 6-31+G* basis.Finally, ......
Rapid and accurate evaluation of the binding energies and the individual N H…O=C, N H…N, C H…O=C, an
Figure S1 shows the optimal structures of the thirty-six hydrogen bonded peptide-base complexes and some selected mainin......
Theoretical prediction on a special bridging metal–Xe–metal bond with remarkable stability in Re_2Cp
The bridging Re–Xe–Re bond with a remarkable stability is firstly predicted. The average binding energies for Re–Xe b......
Geometries,harmonic vibrational frequencies and interaction energies of the water-hydrogen sulfide dimer,hydrogen fluori......
State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China The adsorption and decomposition of N 2O ......
Density function theory UB3LYP/6-31+g(d) calculations were performed to study the hydrogen bonds between para -substitut......
Three optimized geometries of nitromethane dimer have been obtained at the HF/6-31G level.Dimer binding energies have b......
Quantitative Structure-Activity Relationships in the Lithium and Sodium Affinities of n-Alkyl Fluori
B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinitie......
The molecular constants of selected diatomic lanthanide compounds (LaH, LaO, LaF, EuH, EuO, EuF, EuS, GdO, GdF, GdH, YbH......
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The bonding of CO to the NiO(100)surtace has been investigated by means of DV-Xa method Emphasis is on how to get a real......
在得到MP_4,SCF的关于总能量及结合能的四个势能面的基础上,着重分析了电子相关作用,消除基函数超位误差的Counterpoise(CP)技术对......
A general method in considering the core electromc correlation energies has been proposed and introduced into the stand......
在密度泛函理论的框架下,采用嵌入点电荷簇模型研究了O2在MgO(001)完整和缺陷表面上的吸附.用电荷自洽的方法确定了点电荷的值.计......
B3LYP/6 31+g( d ) calculations were performed on the hydrogen bonded complexes between substituted phenolates and HF,......
Ab initio calculations at the B3LYP/3-21G~(**), HF/3-21G>~(**) and ONIOM(HF/3-21G~(**): AM1) levels of the theory in com......
利用从头计算方法在MP2 / 6 31+G 和MP2 / 6 311++G(d ,p)水平上对N 甲替甲酰胺 (NMF) 水氢键团簇进行了研究 .计算给出了所有......
采用电荷自洽方法, 以嵌入原子簇Zn4O4为模型, 使用量子化学的密度泛函理论, 研究了二氧化碳在六方ZnO非极化的(1010)面的可能吸附......
An ab initio molecular orbital study was performed to determine the effects of anions and cations on the π-complexation......
Theoretical Chemistry Study of the Hydrogen-bonded Interaction between Acylamine and Chloromethane C
The hydrogen-bonded interaction between acylamine and chloromethane was studied using theoretical calculation methods. L......
Pt(Ⅱ), Pd(Ⅱ) and Ni(Ⅱ) Complexes Binding to the N(7) Position of Guanine: Influence on the Guanine a
Comprehensive ab initio calculations were performed on the coordination of Pt(II), Pd(II) and Ni(II) adducts to the N(7......
Density functional theory (DFT) calculations on a double hydrogen-bonded dimer of o-hydroxybenzoic acid were carried ou......
Five optimized geometries of F-?(H2O)n (n = 1, 2) were obtained with ab initio calculation at the B3LYP/6-311++G** level......
Tetrazole monomers (I, II) and all of their possible stable dimers (1, 2, 3, 4, 5, 6, 7 and 8) were fully optimized by D......
采用H artree-Fork,4种DFT(BLYP,B3LYP,M PW 1PW 91,SVWN 5)和M P2方法研究了甲烷水合物结构-I的氢键和范德华能.甲烷分子取HF/6-3......
Density functional theory B3LYP is employed to obtain the optimized geometries of the ground state and interaction energ......
The packing structures of thiophene dimers and their effects on excitation energies of thiophene dimers were studied by ......
Seven optimized configurations and their electronic structures of 4-amino-5-nitro- 1,2,3-triazole dimers on their potent......
Density functional theory and MP2 calculations have been used to determine the geometries, stabilities, binding energies......
The stable configurations and hydrogen bond nature of (H2O)n clusters (n = 3～6) have been investigated by the B3LYP metho......
For the uracil-BX3 (X = F, Cl) systems, geometries and binding energies have been calculated by using the Lee-Young-Parr......
The interactions of HF, H2O and NH3 with Br2 are investigated at the MP2(full)/ aug-cc-pVDZ level. It is found that two ......
Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were perf......
Lithium bond structures of H_nY (n=2, 3; Y=O, S, N)… LiNH_2 and the abnormal blue shift of N―Li bond
The optimized geometries of the complexes between HnY (n=2, 3; Y=O, S, N) and LiNH2 have been calculated at the B3LYP/6-......
Theoretical Investigation on the Adsorption of Ag~+ and Hydrated Ag~+ Cations on Clean Si(111) Surfa
In this paper,the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster......
提出了一种快速预测分子间氢键强度的新方法.将其应用于29个分子间氢键体系中,计算单体间的氢键相互作用势能曲线,并与MP2方法得到......
In this paper,B3LYP and MP2 methods are used to investigate the binding energy of seventeen antiparallel and parallel β......
The optimized geometries, frequencies and interaction energy corrected with basis set superposition error (BSSE) of the ......
B3lyp/6-311++g** and mp2/6-311++g** calculations were used to analyze the interaction between CH3SO and HOCl. Nine (comp......
