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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Oct-2025 | /SD_Fe/001/adsorption/OH SD_Fe_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -456.14345938; eV | |||
 | 13-Oct-2025 | /SD_Fe/001/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -444.41591344; eV | |||
 | 28-Nov-2025 | S6'a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.95014727; Eh | |||
 | 28-Nov-2025 | S8a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.98096072; Eh | |||
 | 28-Nov-2025 | TS-ortho | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.94639623; Eh | |||
 | 28-Nov-2025 | S6a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.95270415; Eh | |||
 | 28-Nov-2025 | S7a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.97974508; Eh | |||
 | 28-Nov-2025 | S6'b | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.39854503; Eh | |||
 | 28-Nov-2025 | S6b | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.40067464; Eh | |||
 | 28-Nov-2025 | S7b | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.43688408; Eh |
Results 104081-104090 of 104124 (Search time: 0.069 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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