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 1832 to 1851 of 2554 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Oct-2017M0Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M0_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-2862.45069923; Eh
thumbnail.jpeg30-Oct-2017M1Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M1_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3892.11734351; Eh
thumbnail.jpeg30-Oct-2017M2Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg17-Jan-2020m2_opt_frqSwart, MarcelADF; 2017Single point TS QuildDFTTZ2P-
thumbnail.jpeg30-Oct-2017M2_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-3739.35147842; Eh
thumbnail.jpeg30-Oct-2017M3Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg17-Jan-2020m3_opt_frqSwart, MarcelADF; 2017Single point TS QuildDFTTZ2P-
thumbnail.jpeg30-Oct-2017M3_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3303.10200513; Eh
thumbnail.jpeg30-Oct-2017M4Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M4_OrcaBorowski, TomaszOrca; 3.0.3; RELEASEGeometry optimizationDFTSV(P)-3474.06592902; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-endo-p-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1415637; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-endo-p-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1072566; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-endo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1405979; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-endo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1087621; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-exo-p-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1413043; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-exo-p-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1075409; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-exo-RBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1392053; Eh
thumbnail.jpeg13-Sep-2021methoxyethene-exo-TSBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-573.1075954; Eh