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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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_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	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_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_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_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	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_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_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	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_C_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	LANL2DZ 6-31G(D,P) GENECP	-1962.56935141; 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_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_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_F	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	LANL2DZ 6-31G(D,P) GENECP	-1962.53042343; 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_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_TSBC_triplet	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UPBE1PBE	LANL2DZ 6-31G(D,P) GENECP	-1962.52494610; 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_TSBPD	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBE1PBE	LANL2DZ 6-31G(D,P) GENECP	-1962.50531568; Eh

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