1. Institute of Chemical Research of Catalonia

Browsing by Subject NMR

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Showing results 1 to 20 of 21  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jan-2023L1_ligandBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--180.874028; eV
thumbnail.jpeg24-Jan-2023L2_ligandBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--164.798720; eV
thumbnail.jpeg24-Jan-2023L3_ligandBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--176.753009; eV
thumbnail.jpeg24-Jan-2023L4_ligandBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--176.720981; eV
thumbnail.jpeg24-Jan-2023L5_LigandBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--294.583051; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L1_cis_complexBuils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--400.890676; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L1_trans_complexBuils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--402.545070; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L2_cis_complexBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--370.313909; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L2_trans_complexBuils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--370.288902; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_cis_1H_NMR_conf1Buils, JordiAMS; 2021.101; r94406Geometry optimization NMRBP86--393.070686; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_cis_1H_NMR_conf2Buils, JordiAMS; 2021.101; r94406Geometry optimization NMRBP86--393.363561; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_cis_1H_NMR_conf3Buils, JordiAMS; 2021.101; r94406Single point NMRBP86TZP-393.735866; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_cis_complex_conformer_3Buils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--393.735866; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_trans_1H_NMR_conf1Buils, JordiAMS; 2021.101; r94406Single point NMRBP86TZP-393.420732; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_trans_1H_NMR_conf2Buils, JordiAMS; 2021.101; r94406Geometry optimization NMRBP86--393.728383; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_trans_1H_NMR_conf3Buils, JordiAMS; 2021.101; r94406Geometry optimization NMRBP86--393.908767; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L3_trans_complexBuils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--393.418501; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L4_cis_complexBuils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--394.067763; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L4_trans_complexBuils, JordiAMS; 2021.101; r94406Geometry optimizationBP86--393.569632; eV
thumbnail.jpeg24-Jan-2023Mo2O2S2-L5_cis_complexBuils, JordiAMS; 2021.101; r94406FrequenciesBP86--629.640989; eV
Showing results 1 to 20 of 21  next >