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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 styrene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -309.2508804; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE trans-stilbene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -540.0389884; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M8 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2438.01956992; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M1 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -924.2147475; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M2 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -947.388422; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M3 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -755.882724; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M5 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2628.7250562; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M4 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2606.3407086; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M6 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2437.4887132; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M7 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2629.5328772; Eh |
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