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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Aug-2022D7h_s_C7Br7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.3687049; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.6945484; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Cl7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-3487.81890588; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7I7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYPSDD 6-311+G(D,P) GEN-345.940770165; Eh
thumbnail.jpeg17-Aug-2022D7h_t_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18285.6835400; Eh
thumbnail.jpeg13-Sep-2021da-endo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(D,P)-573.5579309; Eh
thumbnail.jpeg13-Sep-2021da-endo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(D,P)-573.5331973; Eh
thumbnail.jpeg13-Sep-2021da-exo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(D,P)-573.5579336; Eh
thumbnail.jpeg13-Sep-2021da-exo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(D,P)-573.531291; Eh
thumbnail.jpeg13-Sep-2021da_c60_R-56Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-2481.1828758; Eh
thumbnail.jpeg13-Sep-2021da_c60_R-66Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-2481.1844256; Eh
thumbnail.jpeg13-Sep-2021da_c60_TS-56Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-2481.1412569; Eh
thumbnail.jpeg13-Sep-2021da_c60_TS-66Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-2481.162827; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_ESWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-263.6769711; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_P_H2EWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-4.9178028; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_P_H2ZWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-10.236486; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_P_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-100.1907813; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_RIWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-118.9490188; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_RIprimWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-117.1917246; Eh
thumbnail.jpeg2-Nov-2020/DGPC CAS_DGPC_TS_H1Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-259.3638969; Eh