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Browsing by Subject Organocatalysis

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Showing results 1 to 20 of 85  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jul-20231cDeSnoo, WilliamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-470.236356899; Eh
thumbnail.jpeg5-Jul-20233cDeSnoo, WilliamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-470.250777117; Eh
thumbnail.jpeg14-Nov-20244a+_DCM_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point Minimum---1763.29336727; Eh
thumbnail.jpeg14-Nov-20244a+_DCM_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimization---1763.29340017; Eh
thumbnail.jpeg14-Nov-20244a+_DCM_spMulks, FlorianOrca; 5.0.4; RELEASESingle point---1763.29336709; Eh
thumbnail.jpeg14-Nov-20244a+_gas_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point Minimum---1763.23299644; Eh
thumbnail.jpeg14-Nov-20244a+_gas_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimization---1763.23301152; Eh
thumbnail.jpeg14-Nov-20244a+_gas_spMulks, FlorianOrca; 5.0.4; RELEASESingle point---1763.23299644; Eh
thumbnail.jpeg14-Nov-20244a-F_DCM_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point Minimum---1863.28106133; Eh
thumbnail.jpeg14-Nov-20244a-F_DCM_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimization---1863.28104946; Eh
thumbnail.jpeg14-Nov-20244a-F_DCM_spMulks, FlorianOrca; 5.0.4; RELEASESingle point---1863.28106121; Eh
thumbnail.jpeg14-Nov-20244a-F_gas_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point Minimum---1863.24644159; Eh
thumbnail.jpeg14-Nov-20244a-F_gas_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimization---1863.24642500; Eh
thumbnail.jpeg14-Nov-20244a-F_gas_spMulks, FlorianOrca; 5.0.4; RELEASESingle point---1863.24644152; Eh
thumbnail.jpeg14-Nov-20244b+_DCM_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point Minimum---1419.76196720; Eh
thumbnail.jpeg14-Nov-20244b+_DCM_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimization---1419.76196792; Eh
thumbnail.jpeg14-Nov-20244b+_DCM_spMulks, FlorianOrca; 5.0.4; RELEASESingle point---1419.76196696; Eh
thumbnail.jpeg14-Nov-20244b+_gas_hessMulks, FlorianOrca; 5.0.4; RELEASESingle point Minimum---1419.70378407; Eh
thumbnail.jpeg14-Nov-20244b+_gas_optMulks, FlorianOrca; 5.0.4; RELEASEGeometry optimization---1419.70378791; Eh
thumbnail.jpeg14-Nov-20244b+_gas_spMulks, FlorianOrca; 5.0.4; RELEASESingle point---1419.70378397; Eh
Showing results 1 to 20 of 85  next >