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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes pcl3fecl3-bai_new2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+g*; sdd-3226.81289534; Eh
thumbnail.jpeg7-Jul-2020TS1aBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.7996119; Eh
thumbnail.jpeg7-Jul-2020HTS1cBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-9867.36990472; Eh
thumbnail.jpeg7-Jul-2020HTS1aBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-9867.36746667; Eh
thumbnail.jpeg7-Jul-2020TS1bBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.8049672; Eh
thumbnail.jpeg3-Oct-2019gas_set_BrBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31+G(D,P) GEN-2571.36455806; Eh
thumbnail.jpeg7-Jul-2020TS1cBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.8133457; Eh
thumbnail.jpeg7-Jul-2020I1t_bBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.8200935; Eh
thumbnail.jpeg7-Jul-2020I1t_aBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.8107260; Eh
thumbnail.jpeg7-Jul-2020TS6tBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10894.1303108; Eh
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