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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_TSBC_singlet | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.50460086; Eh | ||||
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_TSBPD | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.50531568; Eh | ||||
11-Nov-2022 | Ta_Sulfido_TSBE | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.52674183; 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_TSD7 | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | LANL2DZ 6-31G(D,P) GENECP | -1962.53810242; 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 |
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