1. Institute of Chemical Research of Catalonia

Search        

Start a new search
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024azido_w4_nodisp_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-832.3613228; Eh
Login required26-Aug-2024geom4_nox2_w12_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1564.25695632; Eh
Login required26-Aug-2024geom23_nox_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-629.2049949; Eh
Login required26-Aug-2024geom149_w11_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-840.7801186; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W12O40-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom149_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0222223; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2324-2316+0011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2311-2301+0011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--
thumbnail.jpeg31-May-2024/Profiles/Pd₂-mpg-C₃N₄ H-VPH-Pd₂-mpg-C₃N₄Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required26-Aug-2024geom23_nox2_w5_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1029.4408741; Eh
Results 77501-77510 of 104126 (Search time: 0.048 seconds).

Discover