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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jul-2017	TS(12-5)h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1137.99045733; Eh
21-Jul-2017	TS(6-9)h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1137.98765919; Eh
21-Jul-2017	Int12h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1137.99217859; Eh
21-Jul-2017	Int9h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1138.05035270; Eh
21-Jul-2017	12a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G*	-384.247585773; Eh
11-Mar-2021	DCM_INTDiazo	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-2421.82507113; Eh
21-Jul-2017	TS(5-8)f	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; LANL2DZ; SDD*	-1266.02221553; Eh
21-Jul-2017	TS(4-7)f	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; LANL2DZ; SDD*	-1266.01528065; Eh
21-Jul-2017	Int3f	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; LANL2DZ; SDD*	-1266.04505523; Eh
21-Jul-2017	Int4f	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; LANL2DZ; SDD*	-1266.04089038; Eh

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