1. Barcelona Supercomputing Center

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Showing results 236191 to 236210 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF28_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.53447279; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF29_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8235473; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF29_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.51407648; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF29_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.54265549; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF29_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8533076; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF29_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.53198077; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF2_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8232088; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF2_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.50812391; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF2_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8487225; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF2_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.53000024; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF32_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8468658; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF32_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.52984960; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF35_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.54037700; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF35_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.854119; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF35_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8483098; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF35_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.53188404; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF3_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8231797; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF3_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.50773574; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF3_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1413.8482185; Eh
thumbnail.jpeg21-Dec-2021fenbuconazole_CONF3_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1413.52926162; Eh
Showing results 236191 to 236210 of 317914 < previous   next >