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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/TS_M062X TS_M062XGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2103.15659843; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--76.4198168837; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/NBO/Alkoxide AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1838.30245366; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/NBO/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1838.32464845; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/O_Al_BondAnalysis/Ep EpGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1723.78970896; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/O_Al_BondAnalysis/Ep/Ep EpGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--153.783128869; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/O_Al_BondAnalysis/Ox OxGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1763.11611655; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/O_Al_BondAnalysis/Ox/Ox OxGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--193.101650878; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/O_Al_BondAnalysis/THF THFGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1802.45844104; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/O_Al_BondAnalysis/THF/THF THFGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--232.445189330; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Protonated_Cat/B97D3 B97D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--1569.96779646; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Protonated_Cat/wB97xD wB97xDGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1570.38891645; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/tBu_Ligand/Carbonate_tBu Carbonate_tBuGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--5012.16056413; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/tBu_Ligand/Carbonate_tBu/Relaxed RelaxedGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--5012.16059725; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/tBu_Ligand/Cat_tBu Cat_tBuGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2277.61120227; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/tBu_Ligand/Dimer_tBu Dimer_tBuGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--4555.26437360; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/TS_PM6 TS_PM6González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPM6--0.965854689372; Eh
Login required24-Apr-2020extra_Pd_atom_plus-disFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3722.60250703; eV
Login required24-Apr-2020extra_Pd_atom_plus-prisFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3725.63836689; eV
Login required24-Apr-2020extra_Pd_atom_plus-subFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3722.53451636; eV