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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Sep-2022fluindapyr_2_CONF5_octanolPulgar Rubio, AntonioOrca; 4.2.1; RELEASESingle point-def2-TZVPP-1237.14501794; Eh
thumbnail.jpeg18-Jan-2023pethoxamid_CONF389_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1288.42576603; Eh
thumbnail.jpeg17-Jan-2023eptc_CONF45_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-882.67413027; Eh
thumbnail.jpeg15-Nov-2022fluopyram_CONF1_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1860.9156701; Eh
thumbnail.jpeg15-Nov-2022fluopyram_CONF104_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1860.9117831; Eh
thumbnail.jpeg15-Dec-2022piperalin_CONF39_waterPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1748.07591278; Eh
thumbnail.jpeg8-Oct-2022ametoctradin_CONF1046_gasPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-860.51113245; Eh
thumbnail.jpeg7-Oct-2022ametoctradin_CONF213_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-860.54549027; Eh
thumbnail.jpeg15-Nov-2022fluopyram_CONF101_gasPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1860.9118064; Eh
thumbnail.jpeg23-Dec-2022piperalin_CONF27_octanolPulgar Rubio, AntonioOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1748.08813712; Eh
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