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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | RhI-HCp | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.280038639; Eh | ||||
30-Sep-2021 | RhI-HCp_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1339.82312061; 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 | 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 | 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 | 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 | 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 | TEOA_cat | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -517.145248760; 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 | adduct_CO2-TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -706.451442034; Eh |
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