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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_QZVP M3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1099.58027493; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M23 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1148.03481912; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M22 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1148.04064312; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M21 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1146.33656201; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M24 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1444.5533879; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M4 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1099.4885138; Eh | |||
![]() | 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 |
Results 321-330 of 353 (Search time: 0.001 seconds).
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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