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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2021 | /GeomOpt_PBEPBE M58 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.7996117; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M59 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9825954; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M60 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9866097; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M61 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9564829; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M64 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4517659; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M62 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9834073; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M65 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4790026; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M67 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2518.304176; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M66 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4716138; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M77 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2541.4043995; Eh |
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