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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 M85 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2001.4422223; 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 M11 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1809.9207512; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M12 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.7299749; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M20 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.7856514; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M16 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.93731; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M30 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1809.9195576; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M42 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9348929; Eh |
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- 299 Gaussian