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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jul-2017	TS(5-8)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47178708; Eh
21-Jul-2017	TS(5-6)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.46795137; Eh
21-Jul-2017	TS(4-5)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47780849; Eh
8-May-2017	Ru-34102	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-366.42767424; eV
8-May-2017	Ru-33103	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-362.88299756; eV
21-Jul-2017	TS(7-10)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47620931; Eh
21-Jul-2017	TS(2-11)	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.45463646; Eh
21-Jul-2017	TS(11-7)	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.46993836; Eh
21-Jul-2017	Int8j	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1214.26047540; Eh
21-Jul-2017	Int5j	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1214.21709232; Eh

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