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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jul-2017	Int1a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-945.326745231; Eh
21-Jul-2017	Int1b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-753.736771461; Eh
21-Jul-2017	Int2a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-904.790361246; Eh
21-Jul-2017	1a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G*	-308.146849348; Eh
21-Jul-2017	2a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G*	-348.677777233; Eh
21-Jul-2017	TS(5-8)a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47196079; Eh
21-Jul-2017	TS(4-5)a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.48120061; Eh
21-Jul-2017	TS(5-6)a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47191471; Eh
21-Jul-2017	TS(4-7)a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47897954; Eh
21-Jul-2017	TS(1-2)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1061.88333916; Eh

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