Browsing by Author Jover Modrego, Jesús

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2020AcetonitrileJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-132.665080875; Eh
thumbnail.jpeg21-Jul-2020AnilineJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPDEF2SVP-287.421518073; Eh
thumbnail.jpeg1-Oct-2021atfmsJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-853.340617254; Eh
thumbnail.jpeg1-Oct-2021atfms_9BBN_amJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-1192.26077870; Eh
thumbnail.jpeg1-Oct-2021atfms_9BBN_mJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-1192.26022305; Eh
thumbnail.jpeg1-Oct-2021atfmsCOO_CsJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1062.86937164; Eh
thumbnail.jpeg9-May-2016Cl-Jover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRPBEPBE--460.167517893; Eh
thumbnail.jpeg1-Oct-2021CO2Jover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-188.659426383; Eh
thumbnail.jpeg1-Oct-2021CsFJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-120.121892776; Eh
thumbnail.jpeg1-Oct-2021CsF_atfms_9BBNJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1312.43878678; Eh
thumbnail.jpeg1-Oct-2021CsF_pCF3styr_9BBNJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1106.04789507; Eh
thumbnail.jpeg1-Oct-2021CsF_TM_atfmsJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1312.36527793; Eh
thumbnail.jpeg1-Oct-2021CsF_TM_pCF3styrJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1105.96576683; Eh
thumbnail.jpeg1-Oct-2021CsIJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPDEF2SVP GEN-318.070699973; Eh
thumbnail.jpeg1-Oct-2021Cu_atfmsJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-3655.12450839; Eh
thumbnail.jpeg1-Oct-2021Cu_atfms_CO2Jover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYPTZVP-3843.79426857; Eh
thumbnail.jpeg1-Oct-2021Cu_CyJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-3036.51279269; Eh
thumbnail.jpeg1-Oct-2021Cu_Cy_CO2Jover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-3225.18291423; Eh
thumbnail.jpeg1-Oct-2021Cu_F_9BBN_atfmsJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYPTZVP-4093.39086101; Eh
thumbnail.jpeg1-Oct-2021Cu_F_9BBN_CyJover Modrego, JesúsGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYPTZVP-3474.78358033; Eh