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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_4 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -3382.80281926; 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 | |||
 | 11-Nov-2022 | Ta_Sulfido_B_triplet | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.55216573; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_6 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -3846.69194609; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_D | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.56717194; 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_C | 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_BP | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.57631119; 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_E | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.53143922; Eh |
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