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Showing results 3932 to 3951 of 4791 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-
Login required8-May-2024rev_frq_ts_pOHbS_-1_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg26-Oct-2022Rh-catalystvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-4128.6342944; Eh
Login required18-Oct-2023RhH2diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2644.57753104; Eh
thumbnail.jpeg29-Mar-2023/rhredox frq_Cl_Rh_monomer_DMF_1_-1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Cl_Rh_monomer_DMF_1_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Rh_monomer_DMF_0_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Rh_monomer_DMF_0_3Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Showing results 3932 to 3951 of 4791 < previous   next >