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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP A37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2141.4083358; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP P8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2091.1745847; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP 9 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2294.5652935; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_7_H2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -1863.7135529; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP CH2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -114.5326857; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP PMe3_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -126.2841319; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru12_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2771.33422331; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ styrene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -309.2718968; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 propene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -117.790504556; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2216.0445248; Eh |
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