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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23-Jul-2026 | 15-TS_c3A-c4A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1952.91800317; Eh | ||||
| 23-Jul-2026 | 21-TS_c6A-c0 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -2248.54415354; Eh | ||||
| 23-Jul-2026 | 18-c5A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GENECP | -1953.00062356; Eh | ||||
| 23-Jul-2026 | 16-c4A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GENECP | -1952.94704539; Eh | ||||
| 23-Jul-2026 | 14-c3A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1952.95789166; Eh | ||||
| 23-Jul-2026 | 20-c6A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1668.78153540; Eh | ||||
| 23-Jul-2026 | 22-prod-3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricIEFPCM | 6-31G* GEN | -952.430259969; Eh | ||||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cysteine/Au₂-cysteine_COO-Au-Au-OOC conf2b-2-Au-cysteine_COO-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -992.848037012; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cysteine/Au₂-cysteine_COO-Au-Au-OOC conf2a-2-Au-cysteine_COO-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -992.848040254; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au₂-cysteine/Au₂-cysteine_S-Au-Au-OOC conf1a-2-Au-cysteine_S-Au-Au-OOC | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -992.906741634; 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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