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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2019 | Monoterpenes-06-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1315025; Eh | ||||
24-Feb-2019 | Monoterpenes-03-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1212485; Eh | ||||
24-Feb-2019 | Monoterpenes-01-G4 | Pahima, Efrat | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RCCSD; RMP4SDTQ; RMP2-Full; RHF; G4 | - | -388.1310156; Eh | ||||
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 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 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 M15 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.7582285; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M25 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1888.4302385; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M24 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.9334553; Eh | ||||
15-Oct-2021 | /GeomOpt_PBEPBE M35 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2079.8597545; Eh |
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- 174 Metathesis
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- 89 Ruthenium
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- 55 Ligand design
- 17 Chelates
- 17 Hafnium
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