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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2021 | /GeomOpt_wB97XD M9 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3959.2273905; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M7 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | GEN | -3959.23408203; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M8 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3959.2234251; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M5 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | GEN | -3959.21819834; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M6 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -3959.211717; 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 | TS4a-4b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.27700443; Eh | ||||
8-Sep-2021 | Pd-Alk-Sn | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1766.97108259; Eh | ||||
22-Sep-2021 | Li4EPc-8H2 | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | ||||
22-Sep-2021 | Li4EPc-8H2_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - |
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