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Browsing by Author Pla Terrada, Paula

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Showing results 21 to 40 of 14834 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Dec-2021azaconazole_CONF13_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08347743; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF13_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443652; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF13_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.07754564; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF13_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3402578; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF14_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.05880022; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF14_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3190555; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF14_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08430833; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF14_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443518; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF14_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.07825835; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF14_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3401658; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF15_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.06111735; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF15_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3202346; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF15_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08595681; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF15_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3450443; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF16_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.05878843; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF16_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3190554; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF16_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08450307; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF16_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443415; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF16_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.07838748; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF16_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3402594; Eh
Showing results 21 to 40 of 14834 < previous   next >