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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Nov-2022isofetamid_CONF1_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2883676; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF63_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2943104; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF19_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.287324; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF12_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2883672; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF13_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2864124; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF9_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2951043; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF8_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.295105; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF55_octanolPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2933066; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF11_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2883658; Eh
thumbnail.jpeg15-Nov-2022isofetamid_CONF10_waterPulgar Rubio, AntonioGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FC6-311+G(D,P) 6-311+G(3DF,2P)-1456.2883678; Eh
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