Browsing by Author Mateo, Ana

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jul-20191Int-cis_bisMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLANL2DZ 6-311G** GEN-1423.06036328; Eh
Login required30-Aug-20191Int2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-962.123471074; Eh
Login required30-Aug-20191IntcisMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-1423.33281938; Eh
Login required30-Aug-20191InttransMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-1423.34867312; Eh
thumbnail.jpeg20-Aug-20192Int_trans_bis_2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLANL2DZ 6-311G** GEN-1616.49341888; Eh
thumbnail.jpeg17-Jul-2019adductMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-1055.84111585; Eh
Login required30-Aug-2019adductMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-628.027368359; Eh
Login required20-Sep-2019andersontype1Mateo, AnaADF; 2016Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype1_ProdMateo, AnaADF; 2016Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype2Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype2_Prod1Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required20-Sep-2019andersontype2_Prod2Mateo, AnaADF; 2017Geometry optimizationBP86TZP-
Login required30-Aug-2019ArBpinCsMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-311G** GEN-505.711135843; Eh
Login required30-Aug-2019ArBpinRadicalMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-311G(D,P)-485.836323904; Eh
Login required30-Aug-2019ArF_ReactiveMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G(D,P)-331.586073131; Eh
Login required30-Aug-2019ArFCsMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-311G** GEN-351.475934382; Eh
Login required30-Aug-2019ArFRadicalMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-311G(D,P)-331.585968529; Eh
Login required30-Aug-2019B2pin2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G(D,P)-508.161166289; Eh
thumbnail.jpeg17-Jul-2019BnepBenzeneMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-524.948316906; Eh
Login required20-Sep-2019boronclusterMateo, AnaADF; 2017Geometry optimizationBP86TZP-