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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/ACET/OPTFREQ B3B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1761.64329326; Eh
3-Oct-2019	/ACET/OPTFREQ C4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-725.265070402; Eh
3-Oct-2019	/ACET/OPTFREQ C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-802.712055148; Eh
3-Oct-2019	/ACET/OPTFREQ BENZENE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-232.268047959; Eh
3-Oct-2019	/C60ACET/SPE A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-3757.3307563; Eh
3-Oct-2019	/C60ACET/SPE A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1761.7719326; Eh
3-Oct-2019	/C60ACET/SPE A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2268409; Eh
3-Oct-2019	/C60ACET/SPE A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2720.8630369; Eh
3-Oct-2019	/ACET/OPTFREQ A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3757.18041472; Eh
3-Oct-2019	/ACET/OPTFREQ B6B7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1839.12139662; Eh

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