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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | /interface/adsorption/CHCH2 hollow_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -788.33537192; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CH2CO hollow_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -791.65440180; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CHCH2 hollow_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -788.41726277; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CHCH2 hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -788.22060019; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CH2CO top_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -791.87436003; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CH2 hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -775.23938802; eV | |||
 | 6-Nov-2023 | /interface/adsorption/CH hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -772.11131295; eV | |||
 | 28-Aug-2024 | SP_tsc120cn_2c_dissockcn2_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | -5957.4898157; Eh | |||
 | 28-Aug-2024 | SP_na | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | -162.2073357; Eh | |||
 | 28-Aug-2024 | SP_tsc120cn_2c_dissockcn4_nrs_highereps | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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