Browsing by Author Bru, Gerard
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jul-2022 | B2pin2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -822.820571756; Eh | |||
 | 13-Jul-2022 | B2pin2OMe | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -938.110104677; Eh | |||
 | 14-Oct-2024 | /Cu_Metal/Cu_111 CO2_ads | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -269.99538084; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 CO_ads_h | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.76884472; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 CO_ads_h_rPBE | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -210.59251382; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 CO_ads_t | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -262.60127281; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 CO_ads_t_rPBE | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -210.46299427; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 Cu111_slab | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -246.78208582; eV | |||
| 14-Oct-2024 | /Cu_Metal/Cu_111 Cu111_slab_rPBE | Bru, Gerard | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -194.66558994; eV | |||
| 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 |