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Showing results 1019 to 1038 of 1443 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-Nov-2016s4-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---768.81659083; eV
Login required15-Nov-2016s4-k-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.19422457; eV
Login required27-Feb-2017S4-K-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---769.20222281; eV
Login required15-Nov-2016S4-k-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.85138437; eV
Login required27-Feb-2017S4-K-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.91923317; eV
Login required15-Nov-2016s4-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.64886198; eV
Login required27-Feb-2017S4-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.71734830; eV
thumbnail.jpeg27-May-2024SbW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TiOOHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TS-HSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TS-OleSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TS_OtransSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg21-Jul-2016Sc2@C2(44)-C90Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.15063412; Eh
Login required23-Jan-2023/Sc2@C3v(8)-C82 Sc2@C3v(8)-C82Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.86552547; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@C2v(15)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.48499152; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@C2v(9)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.49239308; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(32)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14522639; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(hept)-C88_orientation_1Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.12107555; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(hept)-C88_orientation_2Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.13411640; Eh
Showing results 1019 to 1038 of 1443 < previous   next >