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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S3/Au_sq_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.82720614; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C3H6O3_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -253.56690251; eV | |||
 | 29-Jan-2024 | Hf_TS3_2O | Garay Ruiz, Diego | ADF; | Transition state | PBE | TZ2P | - | |||
 | 29-Jan-2024 | HOOH_LB | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Hf_Int3_LB | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Hf_Int1 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 25-Jun-2024 | /Intermediates/Pd/111 C2H3O2_3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 30-Mar-2023 | Pd_NHC_OAc | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56310468; Eh | |||
| 30-Mar-2023 | AcOH | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -229.084611091; Eh | |||
 | 4-Apr-2023 | /CoFeIINO HS_Co(II)-OOH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3764.87104950; 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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