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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 27-Mar-2026 | Fe-N2-Mo | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | SDD 6-31G** GENECP | -2883.44901002; Eh | |||
![]() | 27-Mar-2026 | Fe-endon | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | SDD 6-31G** GENECP | -2883.51482431; Eh | |||
![]() | 8-Apr-2026 | (R)-I3 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3268.47648893; Eh | |||
![]() | 8-Apr-2026 | (R)-I5 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3268.53214839; Eh | |||
![]() | 8-Apr-2026 | (R)-I4 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3268.52379699; Eh | |||
![]() | 8-Apr-2026 | (R)-I6 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3268.52675610; Eh | |||
![]() | 8-Apr-2026 | (R)-I7 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1507.21922299; Eh | |||
![]() | 8-Apr-2026 | I2 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2200.62897088; Eh | |||
![]() | 8-Apr-2026 | I0 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1804.52845487; Eh | |||
![]() | 8-Apr-2026 | I1 | Arenas Baeza, Carmen MarÃa | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2022.50565563; 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
