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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M6 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2513.1592979; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M5 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2513.1770356; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M9 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2246.4350122; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M7 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2167.9202679; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M8 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2167.8921029; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M4 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1035.3402251; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M10 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1046.1146958; Eh |
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- 174 Metathesis
- 122 Ruthenium
- 55 Carbene ligands
- 55 Ligand design
- 33 Homogeneous catalysis
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