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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Sep-2021	azo-endo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4503404; Eh
13-Sep-2021	azo-exo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4531655; Eh
13-Sep-2021	azo-exo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-1107.4596666; Eh
9-Feb-2023	Compound5_2Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3874.40798888; Eh
9-Feb-2023	Compound5_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	RB3LYP	DEF2SVP	-3866.97828165; Eh
15-Dec-2021	TS(3Aexo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.7401465; Eh
9-Feb-2023	Compound3_2Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3874.40213934; Eh
9-Feb-2023	Compound3_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3866.99685704; Eh
15-Dec-2021	TS(3Aendo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.738513; Eh
9-Feb-2023	Compound6_1Li	montilla, marc	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-3395.51738378; Eh

Results 241-250 of 445 (Search time: 0.001 seconds).