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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2022 | 4b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.31823278; Eh | ||||
18-Mar-2022 | 4a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.30616151; Eh | ||||
18-Mar-2022 | TEOA_cat-rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -517.714884767; Eh | ||||
18-Mar-2022 | TEOA-rad | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -517.257042393; Eh | ||||
18-Mar-2022 | TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -517.914749547; Eh | ||||
18-Mar-2022 | adduct_CO2-TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -706.451442034; Eh | ||||
18-Mar-2022 | adduct_HCOO-TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -707.171825027; Eh | ||||
18-Mar-2022 | 5b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.44365062; Eh | ||||
18-Mar-2022 | TEOA_cat | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -517.145248760; Eh | ||||
18-Mar-2022 | PW12 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -4166.61988306; Eh |
Results 1-10 of 22 (Search time: 0.001 seconds).