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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-May-2023	O2	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-150.316689250; 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_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_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-Oct-2023	Zr6-Cl3-OH_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4477.1478733; Eh
	11-Oct-2023	Zr-(OH)4_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-3323.9340236; Eh

Results 771-780 of 2579 (Search time: 0.001 seconds).