Browsing by Author Pla Terrada, Paula

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Dec-2021azaconazole_CONF10_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.05874420; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF10_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3190557; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF10_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08365642; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF10_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3441802; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF10_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.07738209; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF10_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_CONF11_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.05878192; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF11_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3190545; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF11_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08388318; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF11_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3443458; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF11_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.07746110; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF11_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3402569; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF12_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.06141957; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF12_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.320438; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF12_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.08608821; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF12_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3452524; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF12_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.07998210; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF12_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3407251; Eh
thumbnail.jpeg22-Dec-2021azaconazole_CONF13_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1699.05875751; Eh
thumbnail.jpeg21-Dec-2021azaconazole_CONF13_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1699.3190555; Eh