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Browsing by Author von Wolff, Niklas

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Showing results 21 to 40 of 636 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Apr-20243-CO_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-
Login required21-Apr-20243_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-
Login required26-Mar-20244von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2SVP DEF2SVP/W06-13555.7643898; Eh
Login required26-Mar-20244Fevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-14823.9320639; Eh
Login required21-Apr-20245von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-1980.96508875; Eh
Login required21-Apr-20245_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1981.90856872; Eh
Login required21-Apr-20246von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-2094.21897485; Eh
Login required21-Apr-20246_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-2095.28247230; Eh
Login required21-Apr-2024Benzaldehydevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-345.289652726; Eh
Login required21-Apr-2024Benzaldehyde_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-345.58478635; Eh
Login required21-Apr-2024benzenevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-232.056312029; Eh
Login required21-Apr-2024Benzene_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-232.23761662; Eh
thumbnail.jpeg17-Nov-2021C01von Wolff, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-2489.80683223; Eh
thumbnail.jpeg17-Nov-2021C01von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-TZVPP/C-2491.05950527; Eh
thumbnail.jpeg17-Nov-2021C02von Wolff, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-3275.74930820; Eh
thumbnail.jpeg17-Nov-2021C02von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-TZVPP/C-3277.39124198; Eh
thumbnail.jpeg17-Nov-2021C03von Wolff, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-2150.76781680; Eh
thumbnail.jpeg17-Nov-2021C03von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-TZVPP/C-2151.67134083; Eh
thumbnail.jpeg17-Nov-2021C04von Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-TZVPP/C-1865.03702767; Eh
thumbnail.jpeg17-Nov-2021C04von Wolff, NiklasGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-1864.18605547; Eh
Showing results 21 to 40 of 636 < previous   next >