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Browsing by Author Bru, Gerard

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Showing results 21 to 27 of 27 < previous

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_I1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-1029.81868831; 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_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_Z-path_TS2	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1145.58173962; Eh
	13-Jul-2022	MeO	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-115.226460871; 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	MeOH	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-115.763445985; Eh

Showing results 21 to 27 of 27 < previous