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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru9_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.9002513; Eh | |||
 | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru20_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2449.5114292; Eh | |||
 | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ pyridine | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -247.8995485; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene H3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -389.365866; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene CO | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -276.5292684; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_9_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 | -1529.602306; Eh | |||
 | 6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_19_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 | -1560.5498009; Eh | |||
 | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru10_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.8776536; Eh | |||
 | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ 9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1238.3599649; Eh | |||
 | 11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP A37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2141.4083358; Eh |
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