相关数据集
Acrylic acid, single point energy refinement (def2qzvpp, B3LYP)
Gaussian 16 AVX2 version and C01 revision single point energy refinement using the geometry optimised structure from the corresponding def2tzvpp calculation
DataCite Commons2024-05-08 更新50
Benchmarking results for reference ZPE model in 3D.
Benchmarking results for reference ZPE model in 3D.
Figshare2024-10-16 更新40
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
Gaussian Job Archive for C50H66N6O2
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
NIAID Data Ecosystem50
Data_Sheet_1_Theoretical Investigation on H2O2-Ng (He, Ne, Ar, Kr, Xe, and Rn) Complexes Suitable for Stereodynamics: Interactions and Thermal Chiral Rate Consequences.ZIP
Although molecular collisions of noble gases (Ng) can be theoretically used to distinguish between the enantiomers of hydrogen peroxide - H2O2 (HP), little is known about the effects of HP-Ng interact
NIAID Data Ecosystem40
