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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2021	/STEP-A/TFE TSA-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1955.32141469; Eh
	14-Oct-2021	/STEP-A/iPrOH TSB-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33608896; Eh
	14-Oct-2021	/STEP-A/iPrOH TSA-iPrOH	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1696.97325961; Eh
	14-Oct-2021	/STEP-A/MeOH TSC	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.36590500; Eh
	14-Oct-2021	/STEP-A/MeOH TSB	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1131.33849545; Eh
	14-Oct-2021	/STEP-A/MeOH TSA	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1618.35676855; 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_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)-(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

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