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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | Ta_Sulfido_TSEF | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.49164134; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_A | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -2233.81033037; Eh | |||
 | 14-Nov-2022 | Toluene | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | GENECP | -271.247651424; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_C_triplet | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.56996278; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_B | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.57146099; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_TSBC_triplet | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.52494610; Eh |
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Subject
- 110 Polyoxometalates
- 77 Boron
- 77 Fullerenes
- 50 Computational chemistry
- 50 Homogeneous catalysis
- 46 Epoxidation
- 37 Zirconium
- 35 Uranium
- 27 Borates
- 27 Dienes
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Date issued
- 3 2016