Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Mar-2018TS-c3-c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.06755227; Eh
thumbnail.jpeg8-Mar-2018c6_TFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.40409295; Eh
thumbnail.jpeg6-Sep-20182_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86233600; Eh
thumbnail.jpeg6-Sep-20181_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86512279; Eh
thumbnail.jpeg9-Aug-2020DFT-UFF-surfaceFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B97D; UFF6-31+G* DUMMY MIXED-1608.68970079; Eh
thumbnail.jpeg9-Aug-2020DFT-UFF-polymer+surfaceFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B97D; UFF6-31+G* DUMMY MIXED-3316.32683022; Eh
thumbnail.jpeg9-Aug-2020double-s2-opt-freqFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; gaussian--mm; UFFDUMMY MIXED-
thumbnail.jpeg9-Aug-2020SurfaceFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; gaussian--mm; UFFDUMMY MIXED-
thumbnail.jpeg9-Aug-2020DFT-UFF-polymerFondevila, Adiran J. De AguirreGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B97D; UFF6-31+G* DUMMY MIXED-1707.71306802; Eh
Results 51-59 of 59 (Search time: 0.002 seconds).