1. Barcelona Supercomputing Center

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 252574 to 252593 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF100_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.14017819; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF100_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4676861; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF100_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.16895048; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF100_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4593394; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF100_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.15835301; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF101_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4385038; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF101_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.14028763; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF101_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4676865; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF101_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.16932919; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF101_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4593391; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF101_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.15849267; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF102_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4667611; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF102_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.16820984; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF102_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.15698886; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF103_gasPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4388149; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF103_gasPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.14065850; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF103_octanolPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.467756; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF103_octanolPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.16875221; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF103_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1400.4590574; Eh
thumbnail.jpeg21-Dec-2021ipconazole_RSR_CONF103_waterPla Terrada, PaulaOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1400.15773799; Eh
Showing results 252574 to 252593 of 317914 < previous   next >