1. Institute of Chemical Research of Catalonia

Browsing by Author Besora, Maria

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Showing results 1306 to 1325 of 4310 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Sep-2016/Silver IInt1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1804.26084176; Eh
thumbnail.jpeg26-Sep-2016/Silver IInt2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1804.29182918; Eh
thumbnail.jpeg26-Sep-2016/Silver ITS1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g(d); lanl2dz-1804.20957200; Eh
thumbnail.jpeg26-Sep-2016/Silver ITS2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1957.02568954; Eh
thumbnail.jpeg26-Sep-2016/Silver metallocarbeneBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d); lanl2dz-1572.09092678; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_III_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-31g(d); sdd-1038.07588574; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_III_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUBP866-31g(d); sdd-1038.07588453; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_VIII_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-31g(d); sdd-1386.11442410; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_VIII_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUBP866-31g(d); sdd-1386.11441752; Eh
thumbnail.jpeg18-Jul-2018T1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4686.80321249; Eh
thumbnail.jpeg18-Jul-2018THFBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-232.278247223; Eh
thumbnail.jpeg3-Oct-2019thf_dosmet240Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3661.515623; Eh
thumbnail.jpeg3-Oct-2019thf_dosmet240pf3newBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-4021.2410075; Eh
thumbnail.jpeg3-Oct-2019thf_dosmet240ph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3425.5605606; Eh
thumbnail.jpeg3-Oct-2019thf_dosmet240ph3freqBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G(D,P) SDD GEN-3425.5631103; Eh
thumbnail.jpeg3-Oct-2019thf_dosmet240transBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3661.5289913; Eh
thumbnail.jpeg3-Oct-2019thf_dostrans240bBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3661.5285445; Eh
thumbnail.jpeg3-Oct-2019thf_dostranspf3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G(D,P) SDD GEN-4021.2318852; Eh
thumbnail.jpeg3-Oct-2019thf_dostransPh240Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-4811.9643696; Eh
thumbnail.jpeg3-Oct-2019thf_dostransph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+G(D,P) SDD GEN-3425.5674494; Eh
Showing results 1306 to 1325 of 4310 < previous   next >