1. Institute of Chemical Research of Catalonia

Browsing by Author Fako, Edvin

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Showing results 2047 to 2066 of 2304 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Nov-2017Pd-TPP_A2Fako, Edvinvasp; 5.4.4; 24Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---437.79327583; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_A3Fako, Edvinvasp; 5.4.4; 23Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---437.82065795; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_bFako, Edvinvasp; 5.4.4; 26Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---525.89610358; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_TS1Fako, Edvinvasp; 5.4.4; 27Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle point---524.32077792; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_TS2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---659.98145147; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_TS3Fako, Edvinvasp; 5.4.4; 19Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---436.92592053; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_TS4Fako, Edvinvasp; 5.4.4; 20Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle point---594.49066603; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_yFako, Edvinvasp; 5.4.4; 22Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---594.63499088; eV
thumbnail.jpeg3-Nov-2017Pd-TPP_zFako, Edvinvasp; 5.4.4; 21Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---595.83806977; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-00Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--217.91483058; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-01Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--218.48202091; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-02Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--218.23710224; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-03Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--218.37168249; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-04Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--218.22382650; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-05Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--218.43509353; eV
thumbnail.jpeg24-Apr-2020Pd111-Bsub-06Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--218.45707257; eV
thumbnail.jpeg24-Apr-2020Pd111_2coFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--227.08743223; eV
thumbnail.jpeg24-Apr-2020Pd111_Bsub-ac00Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--225.01634576; eV
thumbnail.jpeg24-Apr-2020Pd111_Bsub-ac01Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--225.81208657; eV
thumbnail.jpeg24-Apr-2020Pd111_Bsub-ac02Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--225.58463869; eV
Showing results 2047 to 2066 of 2304 < previous   next >