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Collection hits:
| Collection Name |
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| Zr-Wells-Dawson |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2026 | D-ZrOH | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6551.93549472; Eh | |||
 | 25-Jun-2026 | D_ZrOH_2 | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -13103.8638968; Eh | |||
 | 25-Jun-2026 | DHZr_OH_Aq | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6628.83432542; Eh | |||
 | 25-Jun-2026 | D-Zr_2Aq | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6628.83423557; Eh | |||
 | 25-Jun-2026 | DH_ZrOH | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -6552.39388771; Eh | |||
 | 25-Jun-2026 | H2O | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -76.4249500999; Eh | |||
 | 25-Jun-2026 | H2O2 | Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -151.547399813; Eh |
Results 2841-2848 of 2848 (Search time: 0.001 seconds).
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Subject
- 230 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