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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31+G(D,P)-773.286673374; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-712.566653188; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31+G(D,P)-559.415969832; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-636.0293841; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/dlpno_ccpVTZ TS2NWPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-844.37876816; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.630034705; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-213.904198497; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Adducts I_N_W_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-773.142368894; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Adducts N_W_W_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-366.666483907; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Minima Benzaldehyde_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-345.562788334; Eh
Results 26411-26420 of 26440 (Search time: 0.024 seconds).