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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2024	cu3-morph-pich	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-3269.9064122; Eh
	8-Jan-2024	MECP-triplet	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-3269.4477506; Eh
	8-Jan-2024	MECP-singlet	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-3269.4516331; Eh
	8-Jan-2024	TS3-4-t	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-3269.4293568; Eh
	8-Jan-2024	int3-s	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-3269.4557235; Eh
	15-Jul-2024	/Geom_Opt THF•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-464.285077238; Eh
	15-Jul-2024	/Geom_Opt Ph•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-464.055992667; Eh
	15-Jul-2024	/Geom_Opt THF•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-231.808817935; Eh
	15-Jul-2024	/Geom_Opt Ph•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-231.581066912; Eh
	15-Jul-2024	/Geom_Opt HCl	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-460.798002158; Eh

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