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Showing results 1 to 20 of 242  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-May-2025CF3_R_9BBNJesus, JoverGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-794.065791526; Eh
thumbnail.jpeg7-May-2025CF3_R_9BBNJesus, JoverGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPGEN-794.1022439; Eh
thumbnail.jpeg7-May-2025CH3_R_9BBNJesus, JoverGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-496.204933106; Eh
thumbnail.jpeg7-May-2025CH3_R_9BBNJesus, JoverGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPGEN-496.2283501; Eh
thumbnail.jpeg7-May-2025CN_R_9BBNJesus, JoverGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-588.480320677; Eh
thumbnail.jpeg7-May-2025CN_R_9BBNJesus, JoverGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPGEN-588.508443; Eh
thumbnail.jpeg7-May-2025CO_2CF3Jesus, JoverGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPGEN-788.9375649; Eh
thumbnail.jpeg7-May-2025CO_2CF3Jesus, JoverGaussian; 16; EM64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-788.899084621; Eh
thumbnail.jpeg7-May-2025CO_2CH2FJesus, JoverGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-391.775830517; Eh
thumbnail.jpeg7-May-2025CO_2CH2FJesus, JoverGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPGEN-391.79463; Eh
thumbnail.jpeg7-May-2025CO_2CH3Jesus, JoverGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-193.240680252; Eh
thumbnail.jpeg7-May-2025CO_2CH3Jesus, JoverGaussian; 16; EM64L-G16RevB.01Single point StructureRB3LYPGEN-193.2515929; Eh
thumbnail.jpeg7-May-2025CO_2CHF2Jesus, JoverGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP-590.331157287; Eh
thumbnail.jpeg7-May-2025CO_2CHF2Jesus, JoverGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPGEN-590.3590623; Eh
thumbnail.jpeg7-May-2025Cs_prodJesus, JoverGaussian; 16; EM64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-575.923152546; Eh
thumbnail.jpeg7-May-2025Cs_prodJesus, JoverGaussian; 16; EM64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-1171.64294388; Eh
thumbnail.jpeg7-May-2025Cs_prodJesus, JoverGaussian; 16; EM64L-G16RevB.01Single point StructureRB3LYPGEN-1171.7375864; Eh
thumbnail.jpeg7-May-2025Cs_prodJesus, JoverGaussian; 16; EM64L-G16RevB.01Geometry optimization MinimumRB3LYPTZVP DEF2SVP GEN-973.060479941; Eh
thumbnail.jpeg7-May-2025Cs_prodJesus, JoverGaussian; 16; EM64L-G16RevB.01Single point StructureRB3LYPGEN-973.1449447; Eh
thumbnail.jpeg7-May-2025Cs_prodJesus, JoverGaussian; 16; EM64L-G16RevB.01Single point StructureRB3LYPGEN-774.5592133; Eh
Showing results 1 to 20 of 242  next >