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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-ox | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GEN | -1579.24909467; 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 | TS3-4a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1890.23473587; 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 | |||
 | 18-Mar-2022 | adduct_3-HTEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1890.26200906; Eh | |||
 | 18-Mar-2022 | TS5a-5b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.39662855; Eh |
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