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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Sep-2021 | Optimized_structure_of_Li4EPc | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 12-May-2022 | N2-dimer-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -4428.4128671; 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 | 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 | |||
 | 23-Sep-2021 | Li4EPc_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 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 |
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