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Showing results 197541 to 197560 of 197775 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jun-2017/Triangle triangle16Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg20-Jan-2021Trioxacarcin_DSemenov, ValentinGaussian; 09; IA32W-G09RevA.02Geometry optimization MinimumRM062XCC-PVQZ AUG-CC-PVQZ GEN-2944.39250460; Eh
thumbnail.jpeg18-Mar-2019TriphenylguanidineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-897.907573168; Eh
thumbnail.jpeg30-Jan-2021TS(A-B)Laconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg19-May-2021TS(A-L)Laconsay, CroixGaussian; 16; AS64L-G16RevC.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg30-Jan-2021TS(Ap-G)Laconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg30-Jan-2021TS(B-C)Laconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg30-Jan-2021TS(C-D)Laconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg30-Jan-2021TS(C-E)Laconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg30-Jan-2021TS(G-H)Laconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg30-Jan-2021TS(I-K)Laconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg19-May-2021TS(L-M)Laconsay, CroixGaussian; 16; AS64L-G16RevC.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg22-Oct-2020TS-1Jamieson, CooperGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D)-1479.36208495; Eh
thumbnail.jpeg22-Oct-2020TS-1-primeJamieson, CooperGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D)-1479.35671650; Eh
thumbnail.jpeg15-Jun-2021TS-15Laconsay, CroixGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg15-Jun-2021TS-16Laconsay, CroixGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg22-Oct-2020TS-2Jamieson, CooperGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D)-1479.36500391; Eh
thumbnail.jpeg22-Oct-2020TS-2-primeJamieson, CooperGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D)-1479.35671650; Eh
thumbnail.jpeg12-Nov-2019TS-3e-3HLang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.21884799; Eh
thumbnail.jpeg12-Nov-2019TS-4e-4HLang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.81787444; Eh