Browsing by Author Peñas-Defrutos, Marconi N.

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-Sep-2021Alk_SnMe3Peñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) GEN-430.812086091; Eh
Login required8-Sep-2021ArF_IPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31+G(D) 6-31G(D) GEN-1459.73346962; Eh
Login required12-May-2022CO-opt-benzenePeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2272.75255402; Eh
Login required12-May-2022CO-opt-benzene-nmrPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2272.752554; Eh
thumbnail.jpeg27-Jul-2021/Cy_OH_2H 2-Cy-OH-2HPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1983.91214750; Eh
thumbnail.jpeg27-Jul-2021/Cy_OH_3H 2-Cy-OH-3HPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1983.92927103; Eh
thumbnail.jpeg27-Jul-2021/Cy_oxo_2H Fe-oxo-2HPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1983.91692425; Eh
thumbnail.jpeg27-Jul-2021/Cy_oxo_3H Fe-oxoPeñas-Defrutos, Marconi N.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1983.93539717; Eh
Login required8-Sep-2021I1-Pd0-Alk-SnPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1766.96475872; Eh
Login required8-Sep-2021I2-Pd-ArF-SnPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-2907.62516577; Eh
Login required8-Sep-2021I2-Pd0-ArF-SnPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-2907.58838536; Eh
Login required12-May-2022Lu-opt-benzenePeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2486.28926560; Eh
Login required12-May-2022Lu-opt-benzene-nmrPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2486.2892656; Eh
Login required12-May-2022MeCN-opt-benzenePeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2292.16148056; Eh
Login required12-May-2022MeCN-opt-benzene-nmrPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Single point StructureRwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2292.1614806; Eh
thumbnail.jpeg27-Jul-2021/Mes_OH_2H 2-Mes-2H-optPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2326.74217255; Eh
thumbnail.jpeg27-Jul-2021/Mes_OH_3H 2-Mes-3H-optbPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2326.74990805; Eh
thumbnail.jpeg27-Jul-2021/Mes_oxo_2H 2-Mes-oxo-2HPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2326.74376781; Eh
thumbnail.jpeg27-Jul-2021/Mes_oxo_3H 2-Mes-oxo-BPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2326.75596611; Eh
Login required12-May-2022N2-dimer-opt-benzenePeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-4428.41286713; Eh