Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Nov-2022bixafen_CONF21_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2153.1010819; Eh
thumbnail.jpeg15-Nov-2022bixafen_CONF13_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2153.101081; Eh
thumbnail.jpeg21-Dec-2021tetraconazole_CONF62_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2061.7590155; Eh
thumbnail.jpeg15-Nov-2022bixafen_CONF1_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2153.1020455; Eh
thumbnail.jpeg21-Dec-2021tetraconazole_CONF596_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2061.7600173; Eh
thumbnail.jpeg21-Dec-2021tetraconazole_CONF59_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2061.759304; Eh
thumbnail.jpeg6-Sep-2022Extended Data Figure 10bDandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-WaiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-3211.2164925; Eh
thumbnail.jpeg21-Dec-2021tetraconazole_CONF481_waterPla Terrada, PaulaGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-2061.759049; Eh
thumbnail.jpeg26-Jan-2023blasticidin-S_CONF81_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1478.3242108; Eh
thumbnail.jpeg26-Jan-2023cyprodinil_CONF1_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-707.0364325; Eh
Results 7741-7750 of 19262 (Search time: 0.008 seconds).