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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Feb-2018Br-R6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-287.739059222; Eh
thumbnail.jpeg29-Feb-2016Br-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D3--13.3648482958; Eh
thumbnail.jpeg27-Feb-2018Br-spiro-R5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-479.673092982; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-I3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.87796025; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.90874648; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2444.85564017; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-TS4aNi, ShaofeiGaussian; 09; ES64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.82095743; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-TS4bNi, ShaofeiGaussian; 09; ES64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.80453794; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-TS4cNi, ShaofeiGaussian; 09; ES64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.81023087; Eh
thumbnail.jpeg27-Feb-2018Br-spiroC5-TS4dNi, ShaofeiGaussian; 09; ES64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2444.81869150; Eh
Login required10-Jan-2020br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPM6VSTO-6G ZDO-0.135334432510; Eh
Login required10-Jan-2020br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Single point TSRM062X6-311+G(D,P)-2574.34314498; Eh
Login required10-Jan-2020br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Single point TSRPM6VSTO-6G ZDO-0.176011816508; Eh
Login required10-Jan-2020br_anionGaray Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Single point TS-VSTO-6G ZDO-0.180405083024; Eh
Login required10-Jan-2020br_anionGaray Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization Minimum-VSTO-6G ZDO-0.146559693852; Eh
Login required10-Jan-2020br_anionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Single point TSRM062X6-311+G(D,P)-2574.30981246; Eh
thumbnail.jpeg30-Apr-2019Br_c1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-25424.0560075; Eh
thumbnail.jpeg30-Apr-2019Br_c1FFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-25424.0474662; Eh
thumbnail.jpeg30-Apr-2019Br_c2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-25424.0805891; Eh
thumbnail.jpeg30-Apr-2019Br_c2FFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-25424.064633; Eh