1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdpbe_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCGEN-719.7127201; Eh
thumbnail.jpeg18-Apr-2024ts-III-IVprimeKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-6257.1743514; Eh
thumbnail.jpeg18-Apr-2024ts-III-IVKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-2823.252301; Eh
thumbnail.jpeg18-Apr-2024IVprimeKiriakidi, SofiaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06DEF2SVPP-6257.2658392; Eh
thumbnail.jpeg18-Apr-2024IIKiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM06DEF2SVPP-4940.9494074; Eh
thumbnail.jpeg18-Apr-20241aKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-3130.2531008; Eh
thumbnail.jpeg18-Apr-2024DIPEAHKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-410.1168887; Eh
thumbnail.jpeg18-Apr-2024DIPEAKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-409.6701193; Eh
thumbnail.jpeg23-Apr-2024BiocplusTSscanMIN_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-808.289911210; Eh
thumbnail.jpeg23-Apr-2024BiocplusTSscan_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-808.289494820; Eh
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