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Showing results 315 to 334 of 866 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_Product	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-838.548493611; 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
13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_TS2	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-953.785774182; 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)-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_E-path_TS1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1556.39072019; Eh
13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_TS2	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1145.58235318; Eh
13-Jul-2022	/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_isomerization_TS	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-618.278318594; 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_substrate_trans_isomer_	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-618.288120000; Eh
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
18-May-2023	F	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3784.92151478; Eh
18-May-2023	F_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3784.92035771; Eh
15-Nov-2016	Facing-gas	Lang, Zhong Ling	vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex	Geometry optimization	-	-	-767.94023186; eV
27-Feb-2017	facing-gas-freq	Lang, Zhong Ling	vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex	Frequencies	-	-	-767.95045838; eV
15-Nov-2016	Facing-K-gas	Lang, Zhong Ling	vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex	Geometry optimization	-	-	-769.10130560; eV
27-Feb-2017	facing-k-gas-freq	Lang, Zhong Ling	vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex	Frequencies	-	-	-769.10130255; eV

Showing results 315 to 334 of 866 < previous next >