1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jan-2024/model_system TS4_H-trans-boat-inGuo, WentaoGaussian; 09; AM64L-G09RevD.01Single point StructureRB3LYPGENECP-1553.80212171; Eh
thumbnail.jpeg18-Apr-2024tCo-MeO+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-2084.9407963; Eh
thumbnail.jpeg18-Apr-2024tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1199.0984875; Eh
thumbnail.jpeg18-Apr-2024thymine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-454.2543316; Eh
thumbnail.jpeg13-Dec-2023B12I8SCN_1-_NPAKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYPDEF2TZVPP-3172.5253426; Eh
thumbnail.jpeg13-Dec-2023B12I11_1-_NPAKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYPDEF2TZVPP-3574.9187152; Eh
thumbnail.jpeg18-Apr-2024uracil_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-414.927635; 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
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-2024tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1275.1174142; Eh
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