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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_Product	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-1030.33903872; 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
	13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_Product	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-1030.34160714; Eh
	13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_TS1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1556.38882652; Eh
	13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_TS1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1556.39072019; Eh
	11-Nov-2022	H2	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	GENECP	-1.16711042474; Eh
	11-Oct-2023	Zr-(OH)7	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3321.43383732; Eh
	13-Jul-2022	MeOH	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-115.763445985; 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
	13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_TS1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1364.59333201; Eh

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