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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required22-Oct-2020PRODUCT_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4775485; Eh
thumbnail.jpeg22-Oct-2020PRODUCT_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4775485; Eh
Login required22-Oct-2020PRODUCT_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4775485; Eh
Login required22-Oct-2020PRODUCT_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4741573; Eh
thumbnail.jpeg22-Oct-2020PRODUCT_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4741573; Eh
Login required22-Oct-2020PRODUCT_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4741573; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-M06-2X_6-311g(d,p) DHI-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-1325.20473245; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-M06-2X_6-311g(d,p) IQ-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-1323.95248295; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-M06-2X_6-311g(d,p) SQ-Me_D0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM062X6-311G(D,P)-1324.57632863; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-PBE_6-311g(d,p) IQ-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE6-311G(D,P)-1322.93415064; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-PBE_6-311g(d,p) IQ-Me_S1_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE; TD-FC6-311G(D,P)-1322.92531398; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-PBE_6-311g(d,p) SQ-Me_(5-OH)Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBE6-311G(D,P)-1323.56238728; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/ACN-PBE_6-311g(d,p) SQ-Me_(6-OH)Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBE6-311G(D,P)-1323.55800629; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/vac-PBE_6-311g(d,p) IQ-Me_anion_D0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBE6-311G(D,P)-1322.97065748; Eh
Login required3-Jan-2023/protected_IQ-Me/protected_IQ-Me_general_paper/vac-PBE_6-311g(d,p) IQ-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE6-311G(D,P)-1322.89103709; Eh
thumbnail.jpeg10-May-2023pyr-C6F5BrIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Single point MinimumRMP2-FullAUG-CC-PVDZ GEN-1386.62572220; Eh
thumbnail.jpeg10-May-2023pyr-C6F5ClIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Single point StructureRMP2-FullAUG-CC-PVDZ GEN-1430.63928960; Eh
thumbnail.jpeg10-May-2023pyr-C6F5IIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Single point MinimumRMP2-FullAUG-CC-PVDZ GEN-1265.79096939; Eh
thumbnail.jpeg10-May-2023pyridineIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Single point MinimumRMP2-FullAUG-CC-PVDZ GEN-246.721568857; Eh
thumbnail.jpeg9-Sep-2016quan1Gaggioli, Carlo AlbertoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--499.814153210; Eh