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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2021 | /DCM/TS_DCM ch3ash2-seh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -4679.22281313; Eh | |||
 | 22-Feb-2021 | hrol_nch1 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.21018891; eV | |||
 | 22-Feb-2021 | hrol_frq_nch1 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -639.22735762; eV | |||
 | 28-Jul-2021 | Nb8O25_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.82548484; Eh | |||
| 28-Jul-2021 | Nb8O25_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.82975539; Eh | |||
| 28-Jul-2021 | NbO5_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.44004212; Eh | |||
| 28-Jul-2021 | Nb3O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.69385641; Eh | |||
| 28-Jul-2021 | Nb9O27_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.63142418; Eh | |||
| 28-Jul-2021 | Nb3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.66671941; Eh | |||
| 28-Jul-2021 | NbO3_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.20018597; Eh |
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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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