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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/ACET/OPTFREQ A5A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2875.53069796; Eh
3-Oct-2019	/ACET/OPTFREQ B3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1761.66938437; Eh
3-Oct-2019	/ACET/OPTFREQ A3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-2798.09392815; Eh
3-Oct-2019	/ACET/OPTFREQ ACETYLENE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-77.3335540462; Eh
3-Oct-2019	/ACET/SPE WILKINSON	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-3679.9782441; Eh
3-Oct-2019	/ACET/SPE PPH3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1036.4227442; Eh
3-Oct-2019	/ACET/SPE A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.1932561; Eh
3-Oct-2019	/ACET/SPE C6C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-802.7315777; Eh
3-Oct-2019	/ACET/SPE C5C6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-802.700525; Eh
3-Oct-2019	/ACET/SPE C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-802.7570172; Eh

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