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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	TS3noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.5831148; Eh
2-May-2019	INT5noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.6112315; Eh
2-May-2019	INT12_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.75125; Eh
2-May-2019	INT5noa	Besora, Maria	Gaussian; 09; AM64L-G09RevB.01	Geometry optimization Minimum	RB3LYP	-	-2680.39005809; Eh
2-May-2019	INT1	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.65954179; Eh
7-Apr-2019	/Catalytic_cycle_1 stransECinnamaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-422.485822172; Eh
7-Apr-2019	/Catalytic_cycle_1 T_scis_strans_Cinn	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-422.470454513; Eh
7-Apr-2019	/Catalytic_cycle_1 2-ChloroTropone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-804.581464676; Eh
7-Apr-2019	/Catalytic_cycle_1 scisECinnamaldehyde	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-422.484068737; Eh
3-Oct-2019	gas_dosmet240ph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5563051; Eh

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