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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Oct-2017	/THF 1-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1797.83835250; Eh
28-Jan-2019	Sys2_T3	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1850.52125169; Eh
28-Jan-2019	Sys2_T4	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1741.07092496; Eh
28-Jan-2019	H9C13N3O2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-815.445976979; Eh
28-Jan-2019	Catalyst_oxide	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1110.34435008; Eh
28-Jan-2019	H7C8N3O2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-623.712277708; Eh
28-Jan-2019	H9C13NO2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-630.775111208; Eh
28-Jan-2019	H7C8NO2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-439.039664485; Eh
28-Jan-2019	Catalyst	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1035.07545457; Eh
28-Jan-2019	N2	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-109.530491920; Eh

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