Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_PBEPBE_GD3MBJ ethylene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -78.4719462; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_19_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 | -1596.4459065; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_23_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 | -1906.8037422; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_10_H2O_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 | -1747.7152631; Eh | |||
 | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru10_9A | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2370.97017649; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_21_PMe3_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 | -1828.1987505; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_8_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 | -2155.4938285; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_8_PMe3_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | ROLYP; RB3LYP | LANL2DZ LANL2DZ/AUTO GENECP | -2205.3519148; Eh | |||
 | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru10_9B | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2370.96955622; Eh |
Results 51-60 of 65 (Search time: 0.001 seconds).
Discover
Subject