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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2018PCo4_TS_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.52404785; Eh
thumbnail.jpeg16-Feb-2018VCo4_TS_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7292.49247852; Eh
thumbnail.jpeg20-Nov-2020bs1Co-O-OH2_TS1B2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3985.70594238; Eh
thumbnail.jpeg20-Nov-2020bs1Co-O-OH2_TS2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4062.15306424; Eh
thumbnail.jpeg20-Nov-2020Fe-O-OH2_TS1B2-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3964.50559556; Eh
thumbnail.jpeg20-Nov-2020Co-O-OH2_TS1B2-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3986.09758094; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O-OH2-OH2_TS2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4040.56912036; Eh
thumbnail.jpeg20-Nov-2020Fe-O-OH2_TS1B1-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3964.50559768; Eh
thumbnail.jpeg20-Nov-2020Co-O-OH2_TS2-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-4062.54338266; Eh
thumbnail.jpeg20-Nov-2020Co-O-OH2_TS1B-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3986.09675476; Eh
Results 1-10 of 93 (Search time: 0.0 seconds).