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Browsing by Subject Homogeneous catalysis

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Showing results 100 to 119 of 124 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-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_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
thumbnail.jpeg28-Jul-2022RRMnpdp-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5249475; Eh
thumbnail.jpeg28-Jul-2022RRMnpdp-TS18aBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5133112; Eh
thumbnail.jpeg28-Jul-2022RRMnpdp-TS18bBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5058282; Eh
thumbnail.jpeg28-Jul-2022SSMnpdp-RCBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5267354; Eh
thumbnail.jpeg28-Jul-2022SSMnpdp-TS18aBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5066787; Eh
thumbnail.jpeg28-Jul-2022SSMnpdp-TS18bBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2913.5127697; Eh
thumbnail.jpeg25-Oct-2023/TPP A1Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-4445.14534765; Eh
thumbnail.jpeg25-Oct-2023/TPP A2Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-4331.83354702; Eh
thumbnail.jpeg25-Oct-2023/TPP A3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-4410.37992564; Eh
thumbnail.jpeg25-Oct-2023/TPP A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-4410.37145570; Eh
thumbnail.jpeg25-Oct-2023/TPP PPh3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-1035.75873982; Eh
thumbnail.jpeg25-Oct-2023/TPP TSA3A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-4410.36057931; Eh
Login required22-Oct-2020TS_C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3471.279508; Eh
thumbnail.jpeg22-Oct-2020TS_C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3471.279508; Eh
Login required22-Oct-2020TS_C70_alphaArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-3852.4065991; Eh
Showing results 100 to 119 of 124 < previous   next >