Browsing by Author Mateo, Anna

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required14-Nov-2017AdductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-812.003622612; Eh
Login required16-Jan-2018andersontype1Mateo, AnnaADF; 2016Geometry optimization MinimumDFTTZP-
Login required16-Jan-2018andersontype1_ProdMateo, AnnaADF; 2016Geometry optimization TSDFTTZP-
Login required16-Jan-2018andersontype2Mateo, AnnaADF; 2017Geometry optimization MinimumDFTTZP-
Login required16-Jan-2018andersontype2_Prod1Mateo, AnnaADF; 2017Geometry optimization TSDFTTZP-
Login required16-Jan-2018andersontype2_Prod2Mateo, AnnaADF; 2017Geometry optimization TSDFTTZP-
Login required14-Nov-2017B2pin2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G**-508.161166289; Eh
Login required18-Apr-2017/B3LYP 1Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1423.29631146; Eh
Login required18-Apr-2017/B3LYP 1Int-trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1423.30696336; Eh
Login required18-Apr-2017/B3LYP 2Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1616.78808928; Eh
Login required18-Apr-2017/B3LYP 2Int-trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1616.78208924; Eh
Login required18-Apr-2017/B3LYP adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1056.14943309; Eh
Login required18-Apr-2017/B3LYP B2nep2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--586.810853945; Eh
Login required18-Apr-2017/B3LYP BnepBenzeneMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--525.130577758; Eh
Login required18-Apr-2017/B3LYP BnepFMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--393.348893232; Eh
Login required18-Apr-2017/B3LYP BnepOPhMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--600.416972998; Eh
Login required18-Apr-2017/B3LYP CatMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1091.66477115; Eh
Login required18-Apr-2017/B3LYP FluorobenzeneMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--331.580394245; Eh
Login required18-Apr-2017/B3LYP Int1_1monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-962.102625354; Eh
Login required18-Apr-2017/B3LYP Int1_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-962.104134231; Eh