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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Nov-2022 | 1pF-d(solid)_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -4132.8418781; Eh | ||||
15-Nov-2022 | 1oF-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2067.1706224; Eh | ||||
15-Nov-2022 | 1oF-d(solid)_NR | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -4132.8159249; Eh | ||||
15-Nov-2022 | 3F-m(solv)_OPT | Castro, Abril C. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; RPBEPBE | GENECP | -2155.515862; Eh | ||||
8-Nov-2023 | I0 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4274.75947514; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) I1 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4080.84020204; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.37377878; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) TS6-7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.55894686; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.56372302; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) I5 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.58655640; Eh |
Results 192681-192690 of 192740 (Search time: 0.154 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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