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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2022 | 2prima | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1371.70834251; Eh | ||||
18-Mar-2022 | TEOA-aldehyde | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | GEN | -516.699945000; Eh | ||||
18-Mar-2022 | TEOA-enol | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | GEN | -516.686523310; Eh | ||||
18-Mar-2022 | 1 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1831.94098188; Eh | ||||
18-Mar-2022 | 5a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.43007707; Eh | ||||
18-Mar-2022 | Ru(bpy)3-3MLCT | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -1579.37570140; Eh | ||||
18-Mar-2022 | Ru(bpy)3-red | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -1579.56066998; Eh | ||||
18-Mar-2022 | Ru(bpy)3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -1579.46071324; Eh | ||||
18-Mar-2022 | 3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1371.83549715; Eh | ||||
18-Mar-2022 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1832.06883329; Eh |
Results 11-20 of 22 (Search time: 0.001 seconds).