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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | step_000_t_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2QZVP GEN | -26981.8816319; Eh | ||||
11-Feb-2022 | step_004_t | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.66500772; Eh | ||||
11-Feb-2022 | step_003_t | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.66528131; Eh | ||||
11-Feb-2022 | step_005_t | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2487.66458227; Eh | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_75-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.20752153; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-6l-CO-B-U-1_25-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.27622611; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_50-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.34539539; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-8x2-14CO-8T6B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -442.37495265; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-5x2-8CO-6T2B-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.34591048; eV | ||||
12-Mar-2021 | /hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_75-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.29453185; eV |
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- 1914 Heterogeneous catalysis
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- 1062 Electrochemistry
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- 952 C-C coupling
- 949 Electric field
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