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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_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_TSFC | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.52284297; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_TSAB | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -2233.79583309; 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 | |||
 | 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_7 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.60596062; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -2232.64733545; Eh | |||
 | 11-Nov-2022 | H2 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | GENECP | -1.16711042474; Eh | |||
 | 11-Nov-2022 | Ta_Sulfido_TSCP7 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.55798921; Eh |
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