benchmark2019

CC-BY-4.0

The original dataset source can be reviewed here

This dataset derived results are published in:

Manuscript title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

Journal: PCCP

DOI: 10.1039/C9CP00105K

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/fe_aq6 sext_bp_d3_tzvp_opt_ThMariusz, RadonTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP--1721.716050948; Eh
thumbnail.jpeg/fe_en3 doubl_bp_d3_tzvp_optMariusz, RadonTURBOMOLE; 6.5Geometry optimization MinimumU-DFTdef2-TZVP--1834.950644957; Eh
thumbnail.jpeg/fe_en3 doubl_pbe_pob_tzvp_optMariusz, RadonTURBOMOLE; 6.5Geometry optimization MinimumU-DFTpob-TZVP--1833.605831769; Eh
thumbnail.jpeg/fe_acac2trien c2_2a_bp_d3_tzvp_optMariusz, Radon-Geometry optimization MinimumU-DFTdef2-TZVP--2260.390305306; Eh
thumbnail.jpeg/fe_acac2trien c2_6a_bp_d3_tzvp_optMariusz, Radon-Geometry optimization MinimumU-DFTdef2-TZVP--2260.364393946; Eh
thumbnail.jpeg/fe_acac2trien c2_2a_bp_d3_tzvp_acetone_optMariusz, Radon-Geometry optimizationU-DFTdef2-TZVP--2260.459657501; Eh
thumbnail.jpeg/fe_acac2trien c2_6a_bp_d3_tzvp_acetone_optMariusz, Radon-Geometry optimizationU-DFTdef2-TZVP--2260.431783493; Eh
thumbnail.jpeg/fe_acac2trien model_c2_2a_bp_d3_tzvp_opt_tmlMariusz, Radon-Geometry optimizationU-DFTdef2-TZVP--2103.036161278; Eh
thumbnail.jpeg/fe_acac2trien model_c2_6a_bp_d3_tzvp_opt_tmlMariusz, Radon-Geometry optimizationU-DFTdef2-TZVP--2103.005417980; Eh
thumbnail.jpeg/fe_tacn2 c2_1a_bp_d3_tzvp_optMariusz, RadonTURBOMOLE; 6.6Geometry optimization MinimumDFTdef2-TZVP--2067.778703342; Eh
thumbnail.jpeg/fe_tacn2 c2_5b_bp_d3_tzvp_optMariusz, RadonTURBOMOLE; 6.6Geometry optimization MinimumU-DFTdef2-TZVP--2067.752043195; Eh
thumbnail.jpeg/fe_tacn2 c2_1a_bp_d3_tzvp_water_optMariusz, RadonTURBOMOLE; 6.6Geometry optimizationDFTdef2-TZVP--2068.031442607; Eh
thumbnail.jpeg/fe_tacn2 c2_5b_bp_d3_tzvp_water_optMariusz, RadonTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP--2068.000232751; Eh
thumbnail.jpeg/fe_tacn2 w6_singl_bp_d3_tzvp_water_optMariusz, Radon-Geometry optimizationDFTdef2-TZVP--2526.967424684; Eh
thumbnail.jpeg/fe_tacn2 w6_quint_bp_d3_tzvp_water_optMariusz, Radon-Geometry optimizationU-DFTdef2-TZVP--2526.935819190; Eh
Collection's Items (Sorted by in order): 1 to 15 of 15
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