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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 M36 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GEN | -1888.41255739; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M38 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4102791; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M49 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.7756782; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M46 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4118253; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M51 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9446021; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M50 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9419762; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M47 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4230438; Eh | |||
![]() | 15-Oct-2021 | /GeomOpt_PBEPBE M52 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9364322; Eh | |||
![]() | 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 M62 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9834073; Eh |
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