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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-May-2019	TS_A1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-3674.5202321; Eh
21-May-2019	PRODUCT_3AAP	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1531.2408812; Eh
3-Oct-2019	TS_56d_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-2785.22292762; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.67550807; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6PA7P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.68803019; Eh
3-Oct-2019	/C60ACET/OPTFREQ PPH3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1036.38610999; Eh
3-Oct-2019	/C60ACET/OPTFREQ PRODUCT	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2441.24498186; Eh
21-May-2019	C1	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-3674.6030123; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6A7_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.11372625; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.12013886; Eh

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