Browsing by Author Poddar, Arpita
Showing results 1 to 14 of 14
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Oct-2022 | Behavior_of_HF_and_(HF)_2_inside_a_fullerene_cage__A_benchmarkin | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP | -2482.48245623; Eh | |||
 | 23-Sep-2021 | Frequency_calculation_for_Li4EPc | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 23-Sep-2021 | Frequency_calculation_for_optimized_Li4EPc | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 22-Sep-2021 | Li4EPc-4H2_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 23-Sep-2021 | Li4EPc-4H2_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 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 | - | |||
 | 23-Sep-2021 | Li4EPc-8H2_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 22-Sep-2021 | Li4EPc_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 23-Sep-2021 | Li4EPc_optimized_structure | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 13-Oct-2022 | Optimized_structure_of_(HF)2C60_(Anti_parallel) | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP | -2482.48119273; Eh | |||
 | 23-Sep-2021 | Optimized_structure_of_Li4EPc | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 23-Sep-2021 | Optimized_structure_of_Li4EPc-4H2 | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 23-Sep-2021 | Optimized_structure_of_Li4EPc-8H2 | Poddar, Arpita | Gaussian; 16; EM64L-G16RevB.01 | Single point Structure | RwB97XD | DEF2TZVPP | - |