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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp_PCM IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-483.013286187; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts Int_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-635.277412013; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-558.796653857; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Minima Imine_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-482.912078597; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-213.904198497; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbepbe WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+G(D,P)-76.3569875082; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts I_W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-636.118279666; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts N_N_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-504.298154258; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Adducts I_N_W_W_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-849.588773852; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Minima NButylamine_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-213.588447580; Eh
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