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Browsing by Author Pearce, Harrison

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Showing results 21 to 40 of 92 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdcamb3_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FCCC-PVDZ-1733.0167176; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdcamb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRCAM-B3LYP; TD-FCGEN-1732.7557604; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdcamb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRCAM-B3LYP; TD-FCTZVP-1733.47966; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdpbe_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCAUG-CC-PVDZ-1732.1428863; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdpbe_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCCC-PVDZ-1732.0133214; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdpbe_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCCC-PVTZ-1732.4351823; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdpbe_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCGEN-1731.6871725; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdpbe_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCTZVP-1732.4143325; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCCC-PVDZ-1733.2389523; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD; TD-FCGEN-1732.9313728; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD; TD-FCTZVP-1733.6512117; Eh
thumbnail.jpeg18-Apr-2024tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1275.1174142; Eh
thumbnail.jpeg18-Apr-2024tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxanePearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1275.1088108; Eh
thumbnail.jpeg18-Apr-2024tC-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-2293.3931123; Eh
thumbnail.jpeg18-Apr-2024tC-H+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1674.1850497; Eh
thumbnail.jpeg18-Apr-2024tC-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1062.4697626; Eh
thumbnail.jpeg18-Apr-2024tC-MeO+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-2407.9389445; Eh
thumbnail.jpeg18-Apr-2024tC-MeO+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1788.7262487; Eh
thumbnail.jpeg18-Apr-2024tC-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1177.0155607; Eh
thumbnail.jpeg18-Apr-2024tC-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxanePearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1177.0058375; Eh
Showing results 21 to 40 of 92 < previous   next >