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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Apr-2019	/Catalytic_cycle_1 I2_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.66082930; Eh
7-Apr-2019	/Catalytic_cycle_1 I1_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1473.63619058; Eh
7-Apr-2019	/Catalytic_cycle_1 T1_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1473.62172308; Eh
7-Apr-2019	/Catalytic_cycle_1 T1_Cis_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1473.62566406; Eh
3-Oct-2019	thf_dosmet240pf3new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4021.2410075; Eh
3-Oct-2019	thf_dostransPh240	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4811.9643696; Eh
2-May-2019	TS1noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2756.0187814; Eh
2-May-2019	TS4synsiA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2679.0044468; Eh
2-May-2019	TS1noa	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point TS	RB3LYP	-	-2756.80455806; Eh
2-May-2019	INT2noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2756.0432177; Eh

Results 8431-8440 of 12919 (Search time: 0.006 seconds).