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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Apr-2026 | (R)-TS1-SB | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3268.44057008; Eh | |||
 | 8-Apr-2026 | (R)-TS1-SC | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3268.45522360; Eh | |||
 | 8-Apr-2026 | (R)-TS1-S-PH2 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2344.47023857; Eh | |||
 | 8-Apr-2026 | (R)-1a-1 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -1067.80340770; Eh | |||
 | 8-Apr-2026 | (R)-1a-2 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -1067.80263115; Eh |
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016