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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2021 | /Molybdenum/Mo1O6_6H Mo1O6_6H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo6O27_14H Mo6O27_14H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo5O22_6H Mo5O22_6H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo4O13_0H Mo4O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 1-Oct-2021 | Cu_Cy_CO2 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3225.18291423; Eh | |||
 | 1-Oct-2021 | Cu_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3655.12450839; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.47443796; Eh | |||
 | 29-Jul-2021 | i201101+i111102-i312105+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -166.70058768; eV | |||
 | 29-Jul-2021 | Ta6O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.06970353; Eh | |||
 | 29-Jul-2021 | V09O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.95931517; 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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