Browsing by Subject Olefin metathesis
Showing results 21 to 40 of 396
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene NC1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -526.881516; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene P16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -469.2266167; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene P4 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -525.1005794; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene P8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -864.3362883; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP 9 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2294.600776; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A12 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1980.2432855; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A13 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1979.0522636; 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 | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2141.4364656; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP As2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -3411.1446387; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP CO | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1168.2616017; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP H3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1281.1339222; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP NC1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1418.7144365; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP P16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1695.9481219; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP P4 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1751.812544; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP P8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2091.2033538; 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 ethylene_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 | -78.6062639; 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_OLYP_SP_B3LYP Ru8_10_CH2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -1785.7816118; Eh |