ioChem-BD Browse - Universitat Rovira i Virgili: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	B2pin2OMe	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-938.110104677; Eh
13-Jul-2022	B2pin2	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-822.820571756; Eh
13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_substrate_cis_isomer	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-618.285338461; Eh
13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_I1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-1029.82436983; Eh
13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_trans_isomer	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-426.500362966; Eh
13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_cis_isomer	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-426.495309302; Eh

Results 11-17 of 17 (Search time: 0.0 seconds).