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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jul-2022	/Davies_Ph Davies_Ph_TA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4547.70477871; Eh
	20-Jul-2022	/Davies_Ph Davies_Ph_SM	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GENECP	-4547.73206337; Eh
	20-Jul-2022	/Davies_Ph Davies_Ph_cis_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	GENECP	-4547.78535246; Eh
	20-Jul-2022	/Davies_Ph Davies_Ph_CA_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	GENECP	-4547.70286054; Eh
	20-Jul-2022	/triplet_state Bach_iPr_TT_TS1_triplet	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UB3LYP	GENECP	-4320.0249288; Eh
	20-Jul-2022	/triplet_state Bach_iPr_CA_TS1_triplet	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UB3LYP	GENECP	-4319.9902614; Eh

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