Browsing by Author Besora, Maria

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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg1Besora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31G* GENECP-2096.40853780; Eh
thumbnail.jpegacidBesora, MariaGaussian; 09; EM64L-G09RevA.02RB3LYP--420.822148679; Eh
thumbnail.jpegacid_m06spBesora, MariaGaussian; 09; EM64L-G09RevA.02RM06--420.5522016; Eh
thumbnail.jpeganilineBesora, MariaGaussian; 09; EM64L-G09RevD.01RBP866-31g(d)-287.606134639; Eh
thumbnail.jpegbenzylalcoholBesora, MariaGaussian; 09; EM64L-G09RevD.01RBP866-31g(d)-346.771318955; Eh
thumbnail.jpegbs1Co-O-OH2_TS1B2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3985.70594238; Eh
thumbnail.jpegbs1Co-O-OH2_TS2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4062.15306424; Eh
thumbnail.jpegbs1Co4-SK-O-OH2+H2O_TS2-10_11Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7238.99736427; Eh
thumbnail.jpegbs1Fe-O-OH2-OH2_TS2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4040.56912036; Eh
thumbnail.jpegbs1Fe-O-OH2_TS1B1-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3964.11737706; Eh
thumbnail.jpegbs1Fe-O-OH2_TS1B2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3964.11738995; Eh
thumbnail.jpegbs1Fe-O_-5_5Besora, MariaGaussian; 09; EM64L-G09RevC.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3887.71527097; Eh
thumbnail.jpegbs1Fe-OH2_-4_6Besora, MariaGaussian; 09; EM64L-G09RevD.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3888.83701969; Eh
thumbnail.jpegbs1Fe-OH_-5_6Besora, MariaGaussian; 09; EM64L-G09RevC.01UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3888.39010681; Eh
thumbnail.jpegbs1Fe4-SK-O-OH2_TS1B-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7075.50721626; Eh
thumbnail.jpegbs1Fe4-SK-O-OH2_TS1T-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7075.51289733; Eh
thumbnail.jpegbs1Fe4-SK-O-OH2_TS2-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7151.96746490; Eh
thumbnail.jpegbs1Fe4-SK-O_-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.10250866; Eh
thumbnail.jpegbs1Fe4-SK-O_-8_19Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.29953312; Eh
thumbnail.jpegbs1Fe4-SK-OH2_-6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03UB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7000.22662587; Eh