1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVTZ-720.9181408; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdwb_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRwB97XD; TD-FCTZVP-1290.3059231; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCTZVP-1289.2799493; 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.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCAUG-CC-PVDZ-1289.0221417; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCCC-PVTZ-1289.2892614; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdcamb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRCAM-B3LYP; TD-FCTZVP-1290.1862323; 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
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