Mulliken atomic charges 1 1 N -0.813190 2 C -0.129187 3 C 0.917357 4 C ...
我想计算NO+离子各个核的电荷分布,但是发现用不同的方法得到的结果都不一样. 我的输入是这样的: % Chk=NO # lsda/3-21g NO 3-21g 1 1 N -0.5755 0.0 0.0 O 0.5755 0.0 0.0 输出是这样的: Mulliken atomic charges: 1 1 N 0.782789 2 O 0.217211 Sum of Mulliken charges= 1.00000 我自己用不同的...
Mulliken chargesDipole momentsMultipole analysisAluminophosphateDistributed multipole analysis on the basis of periodic Hartree–Fock (PHF)-type calculations, using the CRYSTAL95 code is applied to 12 aluminophosphate molecular sieves. Several approximations of the dependence of the Mulliken atomic charges ...
The Mulliken atomic charges were analyzed for both coumarin derivative and cofactor with interaction amino acids of HSA. 4-Hydroxycoumarin Derivative: N-(diphenylmethyl)-2-[(2-oxo-2H-chromen-4-yl)oxy]acetamide Interaction with Human Serum Albumin The classical systematization was based on histolog...
The molecular geometry, Mulliken atomic charges of the studied compounds were investigated theoretically by performing density functional theory (DFT) to access... HP Ebrahimi,JS Hadi,ZA Abdulnabi,... - 《Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy》 被引量: 38发表: 2014年 ...
Define Mulliken. Mulliken synonyms, Mulliken pronunciation, Mulliken translation, English dictionary definition of Mulliken. n Robert Sanderson. 1896–1986, US physicist and chemist, who won the Nobel prize for chemistry for his work on bonding and the e
Mulliken charge是密立根电荷 你应该是学习化学信息好计算的吧 那么你应该知道量子化学中原子的电荷有很多种标 Mulliken atomic charges怎么分析 Mulliken charge是密立根电荷 你应该是学习化学信息好计算的吧 那么你应该知道量子化学中原子的电荷有很多种标度,最熟悉的当然是pauling... 网页游戏平台 2023热门游戏大全 网页...
1 Output Mulliken population and atomic charges 我发现是激发态的结果不一样，基态是一样的 4CNI-S...
GSCheckDuplicatesCharge The comparison between two structures is based on the proposal by Grigoryan et al.(1) and Rogan et al.(2). The criteria for uniqueness of the geometry are based on mulliken atomic charges (g03 and g09 outputs files) (3). ...
性别:MM 专业: 团簇 Mulliken atomic charges:charge spin Zr( 1) 0.081 1.638 Zr( ...