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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2022 | /Isomerization/opt B_Z | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -2754.61122051; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3c6h5-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2673.80573091; Eh | |||
 | 12-Apr-2021 | TS_SB1_freq | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2SVP | -10672.0544300; Eh | |||
 | 20-Sep-2019 | andersontype1_Prod | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype2_Prod1 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | boroncluster | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
 | 6-Aug-2020 | /freq/interactions/Rh Br_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -243.26996813; eV | |||
| 20-Sep-2019 | andersontype2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype1 | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -371.05209852; eV |
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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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