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Browsing by Author von Wolff, Niklas

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Showing results 1 to 20 of 694  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Apr-20241von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-1862.20301222; Eh
Login required26-Mar-20241von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-12212.5299131; Eh
thumbnail.jpeg21-Apr-20241-COvon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-1975.42897066; Eh
thumbnail.jpeg21-Apr-20241-CO_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1976.42020286; Eh
thumbnail.jpeg19-Nov-202017von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1518.50483480; Eh
thumbnail.jpeg19-Nov-202017von Wolff, NiklasGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRM06LDEF2TZVP DEF2TZVP/W06-1518.97020041; Eh
thumbnail.jpeg19-Nov-202018von Wolff, NiklasGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRM06LDEF2TZVP DEF2TZVP/W06-1405.82146168; Eh
thumbnail.jpeg19-Nov-202018von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1405.35304986; Eh
thumbnail.jpeg21-Apr-20241_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-
Login required27-Jun-20241EGvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRBP86DEF2SVP DEF2SVP/W06-230.086822114; Eh
Login required27-Jun-20241EG_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-230.1050928; Eh
Login required26-Mar-20241Fevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-13475.8442226; Eh
Login required27-Jun-20241PrOHvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRBP86DEF2SVP DEF2SVP/W06-194.207478382; Eh
Login required27-Jun-20241PrOH_SPvon Wolff, NiklasGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVP-194.2093305; Eh
thumbnail.jpeg21-Apr-20241tripletvon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumUM06LDEF2SVP DEF2SVP/W06-1862.13349718; Eh
thumbnail.jpeg21-Apr-20241triplet_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1863.00224420; Eh
thumbnail.jpeg21-Apr-20242von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-1980.98900423; Eh
Login required26-Mar-20242von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-12609.4621786; Eh
thumbnail.jpeg21-Apr-20242-CO_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2095.28172928; Eh
thumbnail.jpeg21-Apr-20242_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1981.93264814; Eh
Showing results 1 to 20 of 694  next >