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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-482.428607070; 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/PaperStructures/Solvation/b3lyp/vacuum NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-213.8956704; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/bp86 WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31+G(D,P)-76.4423603809; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts N_W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-366.866983514; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/solution WaterPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-76.06452542; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/vacuum WaterPérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-76.05656923; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/Minima NButylamine_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XCC-PVTZ-213.775880180; 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
Results 31-40 of 294 (Search time: 0.001 seconds).