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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/m062x TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-31+G(D,P)-711.975998603; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-558.729441752; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS2NWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-849.998025454; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/wb97xd TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-31+G(D,P)-772.997156072; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-636.067008258; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/TS TS2WW_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XCC-PVTZ-712.208001020; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbepbe TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-31+G(D,P)-558.675691897; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-636.067008258; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/TS TS1N_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XCC-PVTZ-773.111183423; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/TS TS1NW_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBECC-PVTZ-848.868970664; Eh
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