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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbepbe BenzanaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+G(D,P)-345.186275250; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbepbe HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+G(D,P)-558.729797438; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbepbe NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+G(D,P)-213.533783939; 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/SupportingStructures/Benchmark/pbepbe IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+G(D,P)-482.367450678; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts I_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-558.886117820; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-848.887022197; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts Int_N_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-848.876635787; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-772.487131135; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-711.674918763; Eh
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