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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2023 | /Single_Point III_c11_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5735223; Eh | |||
| 30-Oct-2023 | /Single_Point III_c7_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5742896; Eh | |||
| 30-Oct-2023 | /Single_Point III_c9_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5745387; Eh | |||
| 30-Oct-2023 | /Single_Point III_c8_SP | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.575414; Eh | |||
 | 20-Jan-2023 | /Vibrational_frequencies/CoHAP CO | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Frequencies | DFT | - | -675.97062371; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C3H7NO_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -481.70515834; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C3H8O_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -315.02653811; eV | |||
 | 29-Jan-2024 | Mo_Int5 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | W_Int0 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | W_TS1 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - |
Results 42811-42820 of 103542 (Search time: 0.024 seconds).
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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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