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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1099.3155323; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M5 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1451.6139691; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M11 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -2293.5363638; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M12 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -1491.32563502; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M10 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2293.56842727; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M9 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2293.57735186; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1444.5065045; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1444.5307359; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M17 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1493.0227482; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M20 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1146.2682235; Eh |
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- 188 Metathesis
- 188 Olefin metathesis
- 101 Ruthenium
- 65 Carbene ligands
- 65 Ligand design
- 23 Chelates
- 23 Hafnium
- 23 Radiochemistry
- 23 Radiopharmaceuticals
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- 299 Gaussian