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Gaussian Calculation
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创建时间：
2017-12-21
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.
NIAID Data Ecosystem100
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
Triatom, select and rotlev — For the calculation of the ro-vibrational levels of triatomic molecules
Title of program: SELECT Catalogue Id: AALP_v1_0 Nature of problem SELECT selects basis sets for TRIATOM. Versions of this program held in the CPC repository in Mendeley Data AALP_v1_0; SELE
NIAID Data Ecosystem60
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
NIAID Data Ecosystem50
