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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-May-2023 | O2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -150.316689250; Eh | |||
![]() | 18-May-2023 | Rad_D | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1891.83168926; Eh | |||
![]() | 18-May-2023 | Radical_Zr-Oxyl | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1816.63387858; Eh | |||
![]() | 28-Jan-2023 | O2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -150.320040194; Eh | |||
![]() | 6-Nov-2023 | /Test_stability_Fe2Co2-WK Fe2Co2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7321.94778083; Eh | |||
![]() | 6-Nov-2023 | /Co3W-WK C_Co3W(H)-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7288.33463434; Eh | |||
![]() | 6-Nov-2023 | /Co3W-WK AtoD_Co3W-OH | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7287.68450635; Eh | |||
![]() | 6-Nov-2023 | /Co2Fe2-WK J_Co2Fe2-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7321.64939622; Eh | |||
![]() | 6-Nov-2023 | /Co3W-WK D_Co3W-OH2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7287.50341355; Eh | |||
![]() | 6-Nov-2023 | /Co2Fe2-WK L_Co2Fe2-O | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7320.30851278; Eh |
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- 41 Polyoxometalates
- 41 Vanadium
- 35 Bioinorganic chemistry
- 35 Biological activity
- 35 Protonation
- 35 Vanadates
- 17 CO2
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- 17 Iron
- 17 Photocatalysis
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- 7 TD-FC