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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Dec-2021	2g_(from_endo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.8159023; Eh
15-Dec-2021	2g_(from_exo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.8159023; Eh
15-Dec-2021	cHT	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-884.8796806; Eh
15-Dec-2021	cHT_anion_npa	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-884.9289027; Eh
15-Dec-2021	cHT_cation_npa	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-884.6521004; Eh
15-Dec-2021	cHT_npa	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-884.8796806; Eh
15-Dec-2021	int(2Aendo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7641779; Eh
15-Dec-2021	int(2Aexo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7628332; Eh
15-Dec-2021	TS(1Aendo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.7208415; Eh
15-Dec-2021	TS(1Aendo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7208415; Eh
15-Dec-2021	TS(1Aendo)-ost	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.6261746; Eh
15-Dec-2021	TS(1Aexo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.719221; Eh
15-Dec-2021	TS(1Aexo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.719221; Eh
15-Dec-2021	TS(1Aexo)-ost	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	CC-PVTZ	-1769.60318767; Eh
15-Dec-2021	TS(1Bendo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.7252675; Eh
15-Dec-2021	TS(1Bendo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7252675; Eh
15-Dec-2021	TS(1Bendo)-ost	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.651224; Eh
15-Dec-2021	TS(1Bexo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.7319971; Eh
15-Dec-2021	TS(1Bexo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7319971; Eh
15-Dec-2021	TS(1Bexo)-ost	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.6638334; Eh

Showing results 1 to 20 of 46 next >