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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Dec-2020	Zr-triaqua_(AHprima)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1970.67191421; Eh
	28-Dec-2020	Zr(OH)(OOH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88681940; Eh
	13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_Product	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-838.546414475; Eh
	13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_I1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-838.016357168; Eh
	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
	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	MeOH	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-115.763445985; Eh
	13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_substrate_trans_isomer_	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-618.288120000; Eh
	13-Jul-2022	MeOBpin	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-526.628512911; Eh
	13-Jul-2022	MeO	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-115.226460871; Eh

Results 51-60 of 87 (Search time: 0.0 seconds).