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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cysteine/Au-cysteine_S-Au conf3a-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -857.277724180; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cysteine/Au-cysteine_S-Au conf4a-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -857.277724234; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cysteine/Au-cysteine_S-Au conf3c-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -857.284572862; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_COO-Au conf7b-Au-cysteine_COO-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.59194904; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_COO-Au conf4b-Au-cysteine_COO-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.59158181; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_COO-Au conf6b-Au-cysteine_COO-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.58945838; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_S-Au conf1b-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.59159787; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_S-Au conf2b-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.59295078; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_S-Au conf7b-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.59194904; Eh | |||
![]() | 23-Jul-2026 | /Auₓ-chiral_inducers_complexes/Au-cystine/Au-cystine_S-Au conf4b-Au-cysteine_S-Au | Morales-Vidal, Jordi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | b3lyp | GEN | -1578.59158181; 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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