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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/pbepbe WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+G(D,P)-76.3569875082; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Minima NButylamine_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-213.588447580; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts N_W_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-366.380695398; 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/SupportingStructures/Profiles/PBEPBE/TS TS1NW_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBECC-PVTZ-848.868970664; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/TS TS1_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBECC-PVTZ-558.837663513; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Adducts W_W_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-152.769777769; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/TS TS2_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBECC-PVTZ-558.816314139; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/PBEPBE/Minima Benzaldehyde_PBEPBEPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBECC-PVTZ-345.280040803; Eh
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