1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-720.7866629; Eh
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-2024uracil+4H2O_tdb3_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ-720.6545616; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCTZVP-720.919834; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCGEN-720.5123832; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_TS_+035_+159Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-4053.03106197; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+035Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4053.09948018; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+353Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4052.96789279; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+000Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4053.11464815; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+159Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4053.05078437; Eh
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