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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2018	/Second_Set/7B 7B	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
19-Apr-2018	10	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2993.91498325; Eh
19-Apr-2018	AgOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-374.471442736; Eh
22-Feb-2020	IV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.98482747; Eh
19-Apr-2018	13	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2226.89862742; Eh
22-Jul-2018	/Second_Set/no3_oh_o2 no3_oh_o2	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
19-Apr-2018	TS21-22	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-951.663377417; Eh
19-Apr-2018	5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1651.63131080; Eh
11-Apr-2021	/N_sulfonylguanidine n1-i1add-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1405.18482811; Eh
4-Jan-2022	/CH2OH_rotation_isomers/opt TS2prime_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.21293299; Eh

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