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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Oct-2024 | /Cu_Metal/Cu_111 H2_ads | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -253.66369622; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 H2O_ads | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -261.45603936; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 H_ads | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -250.55001368; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 O_ads | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -253.35933092; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 OH_ads | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -257.71054923; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d170 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -268.66477038; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d180 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.09155438; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d190 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.35273704; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d200 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.51910458; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d220 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.70832068; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d240 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.80884784; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d260 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.85761709; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO2_Vert_Scan d300 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.88972354; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO_migration NEB_01 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.76022891; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO_migration NEB_02 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.72668587; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO_migration NEB_03 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.69213740; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO_migration NEB_04 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.64892084; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111/CO_migration NEB_05 | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.63860300; eV | |||
 | 11-Mar-2024 | CuPS | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3572.27994488; Eh | |||
 | 11-Mar-2024 | CuPS-reduced | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -3572.36523688; Eh |