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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/OPTFREQ TS_A4A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.26587507; Eh
3-Oct-2019	/OPTFREQ PRODUCT	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3240.56930474; Eh
3-Oct-2019	/OPTFREQ A5P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-4655.28601484; Eh
3-Oct-2019	/SPE A4_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06	cc-pVTZ	-4653.5340543; Eh
3-Oct-2019	/OPTFREQ A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.28487436; Eh
3-Oct-2019	/SPE CATALYST_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2454.7608612; Eh
3-Oct-2019	/OPTFREQ C1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-3240.56929301; Eh
3-Oct-2019	/OPTFREQ C3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-3240.54336634; Eh
3-Oct-2019	/SPE C2P_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UM06	-	-3239.142352; Eh
3-Oct-2019	/OPTFREQ TS_A3A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.27451617; Eh

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