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Gaussian Calculation
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创建时间：
2017-08-03
相关数据集
Gaussian Job Archive for C8H13ClN2O4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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Input and output from DALTON calculations
.mol and .pot input files and logs to use with DALTON to reproduce the numbers used in this studym1: (+)-isoterreinm2: (-)-terreinm3: (+)-isoterreinm4: (-)-terreinThe snapshots are numbered according
Figshare2017-05-25 更新40
Synthesis, Structure, and Spectroscopic Properties of Chiral Oxorhenium(V) Complexes Incorporating Polydentate Ligands Derived from l-Amino Acids: A Density Functional Theory/Time-Dependent Density Functional Theory Investigation
The oxorhenium(V) complexes [ReVO(LA)Cl2] bearing the (N-2-pyridylmethyl) of l-valine (HLA1), l-leucine (HLA2), and l-phenylalanine (HLA3) and [ReVO(LB)Cl] containing the {(N-2pyridylmethyl)-(N-(5-nit
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2k_TDDFT_E_f_compound_2.zip
2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome
DataCite Commons2020-08-25 更新40
