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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	TS1_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.20774107; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.32408648; Eh
3-Oct-2019	TS1_56d_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	-	-2785.22389201; Eh
3-Oct-2019	PRODUCT_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point TS	UB3LYP	-	-2785.28609242; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PB5P	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-3970.73552411; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PPB5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2934.28492315; Eh
3-Oct-2019	TS2_56f_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.24870535; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PB5P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3970.72567938; Eh
3-Oct-2019	TS1_55_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.22892587; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3970.77237810; Eh

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