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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 M9 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2293.57735186; 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 M8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -1499.99123310; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M6 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2300.50126179; 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 M15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1493.0208662; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M22 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1147.9701741; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1492.9893135; 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 | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M21 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1146.2620486; Eh |
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Subject
- 226 Metathesis
- 226 Olefin metathesis
- 48 Chelates
- 48 Hafnium
- 48 Radiochemistry
- 48 Radiopharmaceuticals
- 48 Titanium
- 48 Zirconium
- 44 Carbene ligands
- 44 Ligand design
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Method
- 118 RHF