1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-May-2024subs4-triplet-flatSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPGEN-769.837295293; Eh
thumbnail.jpeg10-May-2024CuHHSB_am_AcO-transPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1874.75147676; Eh
thumbnail.jpeg10-May-2024CuHHSB_am_AcOPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1874.75126160; Eh
thumbnail.jpeg10-May-2024CuHHSB_am_H2OPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) SDD GEN-1722.54133998; Eh
thumbnail.jpeg10-May-2024AcO_H2O_7Pisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-763.760745242; Eh
thumbnail.jpeg10-May-2024HHSBPisanu, FedericoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-1449.40950886; Eh
thumbnail.jpeg23-Apr-202611-TpMsCuMAC-NCMeSciortino, GiuseppeGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYPSDD 6-31G(D,P) GEN-2331.70529391; Eh
thumbnail.jpeg23-Apr-202606-TrMt-TS_3-4Sciortino, GiuseppeGaussian; 16; ES64L-G16RevC.02Single point StructureB3LYPSDD 6-31G(D,P) GEN-26368.8064909; Eh
thumbnail.jpeg23-Apr-202610-TrMt-I6Sciortino, GiuseppeGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumB3LYPSDD 6-31G(D,P) GEN-26368.8138617; Eh
thumbnail.jpeg23-Apr-202605-TrMt-I3Sciortino, GiuseppeGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumB3LYPSDD 6-31G(D,P) GEN-26368.8184852; Eh
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