1. Barcelona Supercomputing Center

Browsing by Author Pearce, Harrison

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Showing results 1 to 20 of 92  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024ABN+3dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1822.1837915; Eh
thumbnail.jpeg18-Apr-2024ABN+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1510.7165971; Eh
thumbnail.jpeg18-Apr-2024ABN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxanePearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-898.986997; Eh
thumbnail.jpeg18-Apr-2024ABN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=waterPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-898.9913379; Eh
thumbnail.jpeg18-Apr-2024adenine+3dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1390.6375385; Eh
thumbnail.jpeg18-Apr-2024adenine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-926.2349445; Eh
thumbnail.jpeg18-Apr-2024adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-467.443528; Eh
thumbnail.jpeg18-Apr-2024adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxanePearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-467.4338502; Eh
thumbnail.jpeg18-Apr-2024carbostyril+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1030.7828543; Eh
thumbnail.jpeg18-Apr-2024carbostyril_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-571.9978706; Eh
thumbnail.jpeg18-Apr-2024cytosine+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1006.7702095; Eh
thumbnail.jpeg18-Apr-2024cytosine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-395.0504332; Eh
thumbnail.jpeg18-Apr-2024guanine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1001.5013456; Eh
thumbnail.jpeg18-Apr-2024guanine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-542.7102231; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-2506.045485; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1733.8987312; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdb3_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1733.7866455; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdb3_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVTZ-1734.1132297; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP; TD-FCGEN-1733.368467; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP; TD-FCTZVP-1734.0941404; Eh
Showing results 1 to 20 of 92  next >