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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	B2pin2OMe	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-938.110104677; Eh
14-Oct-2021	/Bpin-Bdan A2-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1046.58467722; Eh
14-Oct-2021	/Bpin-Bdan A2-Bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1046.59269834; Eh
14-Oct-2021	/Bpin-Bdan BpinBdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-931.378852174; Eh
14-Oct-2021	/Bpin-Bdan E-2	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.133086838; Eh
14-Oct-2021	/Bpin-Bdan TS-Bpin-to-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1046.56550397; Eh
14-Oct-2021	/Bpin-Bdan TSA2-Bdan	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1766.69812951; Eh
14-Oct-2021	/Bpin-Bdan TSA2-Bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1766.68924456; Eh
14-Oct-2021	/DIRECT TSA-DIRECT	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1503.11668137; 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)-(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_TS1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-1364.59412321; Eh
13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS2	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-953.781775123; Eh
13-Jul-2022	/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_isomerization_TS	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311G(D,P)	-426.488875263; 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
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_Z-path_I1	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-838.018593803; Eh
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

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