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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.21604562; Eh
3-Oct-2019	/C60ACET/OPTFREQ A3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-2798.09392815; Eh
3-Oct-2019	/C60ACET/SPE B5P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-3971.0175093; Eh
3-Oct-2019	I1_66_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24164119; Eh
3-Oct-2019	I2_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.25534654; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6PA8P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.68934643; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6PA7P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.71763021; Eh
3-Oct-2019	/ACET/SPE B5B6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1839.1736592; Eh
3-Oct-2019	I1_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24241478; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7A8_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.15432672; Eh

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