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Showing results 21 to 40 of 131 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/B3LYP TS-iso1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1423.27042092; Eh
Login required18-Apr-2017/B3LYP TS-iso1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.099590965; Eh
Login required18-Apr-2017/B3LYP TS-iso2_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1616.74586737; Eh
Login required18-Apr-2017/B3LYP TS1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1423.22289427; Eh
Login required18-Apr-2017/B3LYP TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.035012493; Eh
Login required18-Apr-2017/B3LYP TS2_adduct_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2479.40219673; Eh
Login required18-Apr-2017/B3LYP TS2_adduct_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2018.25410956; Eh
Login required18-Apr-2017/B3LYP TS2_with_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2317.12477985; Eh
Login required18-Apr-2017/B3LYP TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1855.97233774; Eh
Login required18-Apr-2017/B3LYP TS2_without_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2010.08629025; Eh
Login required18-Apr-2017/B3LYP TS2_without_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1548.91429366; Eh
Login required18-Apr-2017/B3LYP TS3_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1616.78796356; Eh
Login required18-Apr-2017/B3LYP TS3_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1155.57792942; Eh
Login required18-Apr-2017/B3LYP TS_form_adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--1056.14597092; Eh
Login required18-Apr-2017/B3LYP-D3 1Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1423.34191367; Eh
Login required18-Apr-2017/B3LYP-D3 1Int-trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1423.35378512; Eh
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 2Int-trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1616.84763650; Eh
Login required18-Apr-2017/B3LYP-D3 adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1056.19135664; Eh
Login required18-Apr-2017/B3LYP-D3 B2nep2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--586.829933010; Eh