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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
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/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
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/TS_oxo_OH_Cy Fe-oxo-H-reprot-scan-tsPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1983.92914324; 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_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/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/TS_oxo_OH_Mes Fe-oxo-Mes-H-ts-F-ts3Peñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2326.75086663; Eh
thumbnail.jpeg27-Jul-2021/THF_Mes_OH_2H 2-Mes-2H-THFPeñas-Defrutos, Marconi N.Gaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2559.16072938; Eh
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