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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jan-2019	Red_H12C12O2Si	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-904.556883341; Eh
28-Jan-2019	Red_I5	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1864.31632491; Eh
28-Jan-2019	Red_T6	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1864.28402882; Eh
8-Nov-2018	/water/complexes aq-xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.2067579; Eh
8-Nov-2018	/water/complexes aq-xegacl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1398.3564139; Eh
8-Nov-2018	/water/complexes aq-xecrh2o5trip_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-484.4406056; Eh
8-Nov-2018	/water/complexes aq-xealcl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1638.7770443; Eh
8-Nov-2018	/water/complexes aq-xehgi2_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-192.0369824; Eh
28-Jan-2019	Red_T7	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1864.28249444; Eh
28-Jan-2019	Red_T8	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-

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