Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/B3LYP-D3 2Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1616.85130599; Eh
Login required18-Apr-2017/B3LYP-D3 TS1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1423.26717345; Eh
thumbnail.jpeg20-Jul-2017MECP1s-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-31G(d)-2233.80060063; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) TS6-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ; 6-31G(d)-2233.83977928; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) I7-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.85761942; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS7-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.91232711; Eh
Login required18-Apr-2017/B3LYP adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1056.14943309; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-SP-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2234.25492151; Eh
Login required18-Apr-2017/B3LYP-D3 TS2_with_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2317.23678922; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) I3-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.82212634; Eh
Results 1-10 of 3849 (Search time: 0.002 seconds).