Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 109003 to 109022 of 111262 < previous   next >
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegD_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.351838610; Eh
thumbnail.jpegD_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.88215506; Eh
thumbnail.jpeg/Deacon/II finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----890.79132776; eV
thumbnail.jpeg/Deacon/II initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----890.04922836; eV
thumbnail.jpeg/Deacon/II transitionHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexFrequencies----889.79748315; eV
thumbnail.jpeg/Deacon/V finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization----889.65320342; eV
thumbnail.jpeg/Deacon/V initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization----889.63593506; eV
thumbnail.jpeg/Deacon/V transitionHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexFrequencies----889.29795827; eV
thumbnail.jpeg/Deacon/VI finalHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization----894.33255620; eV
thumbnail.jpeg/Deacon/VI initialHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexGeometry optimization----894.44447690; eV
thumbnail.jpeg/Deacon/VI transitionHigham, Michaelvasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complexFrequencies----894.27656358; eV
thumbnail.jpegDFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBED95(d); SDD-4259.64360060; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53833084; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.59285755; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int3 Int3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53832048; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.60031375; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2872.53477824; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-2872.51049382; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53560904; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.58979787; Eh