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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2020 | CP_Triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 30-Sep-2021 | /Water/TS_water ch3sch3-cl-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -938.404477911; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3cl-f-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -600.180757879; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3och3-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -553.973470183; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3cl-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -899.091328002; Eh | |||
 | 3-May-2020 | 3_u2o4_o2 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | 1ts_h2_wa | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | |||
 | 3-May-2020 | no3 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 30-Sep-2021 | /Water/TS_water ch3sch3-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -876.966212355; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3sch3-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -553.981538185; 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
- 3954 Copper
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