1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024tCo-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-739.4757549; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-2994.89837560; Eh
Login required16-Apr-2024Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2SVPP-2993.02954747; Eh
Login required16-Apr-2024Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-2499.22312705; Eh
Login required16-Apr-2024C54H72_G16_B3LYP+GD3BJ;def2SVPP;SF_Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2SVPP-2100.02259886; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1290.4461351; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVTZ-1290.7412709; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ-1290.3050095; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCTZVP-1290.734622; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCGEN-1290.0345644; Eh
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