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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s6 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1905.6705689; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s5 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1905.6807149; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ¹TS_s3 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -1905.8473492; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ¹TS_s4 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1905.8364916; Eh | |||
 | 25-Jun-2024 | /Intermediates/Os/0001 H3N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Cu_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.09822108; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H9NO2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.55258325; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C3H6O3_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.51044629; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H9NO2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.61978924; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C6H6_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -244.65776936; eV |
Results 56161-56170 of 104126 (Search time: 0.034 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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