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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Sep-2016quan1Gaggioli, Carlo AlbertoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--499.814153210; Eh
Login required22-Oct-2020RC_C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3471.3052608; Eh
thumbnail.jpeg22-Oct-2020RC_C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3471.3052608; Eh
Login required22-Oct-2020RC_C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3471.3052608; Eh
Login required22-Oct-2020RC_C70_alphaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4295114; Eh
thumbnail.jpeg22-Oct-2020RC_C70_alphaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4295114; Eh
Login required22-Oct-2020RC_C70_alphaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4295114; Eh
Login required22-Oct-2020RC_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4305165; Eh
thumbnail.jpeg22-Oct-2020RC_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4305165; Eh
Login required22-Oct-2020RC_C70_alpha_bisArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4305165; Eh
Login required22-Oct-2020RC_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4302754; Eh
thumbnail.jpeg22-Oct-2020RC_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4302754; Eh
Login required22-Oct-2020RC_C70_betaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4302754; Eh
thumbnail.jpeg23-Jul-2021Reactant_complexmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2792.0313051; Eh
thumbnail.jpeg20-Sep-2021reactant_TS_C2PWBorowski, TomaszGaussian; 16; ES64L-G16RevA.03Single point TSRwB97XDDEF2TZVP-1163.90326700; Eh
thumbnail.jpeg20-Sep-2021reactant_TS_C2PWBBorowski, TomaszGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1163.89927879; Eh
thumbnail.jpeg20-Sep-2021reactant_TS_C4PWBorowski, TomaszGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1163.89874663; Eh
thumbnail.jpeg20-Sep-2021reactant_TS_C4PWBBorowski, TomaszGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-1163.91028275; Eh
Login required20-Jun-2024rev_frq_ts_DUScO2_2_1_1249645_outSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required8-May-2024rev_frq_ts_pOHbS2_-1_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-