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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
3-Oct-2019	I2_66_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.22065252; Eh
3-Oct-2019	TS1_66_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.21305952; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5007.22654435; Eh
3-Oct-2019	I2_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24094107; Eh
3-Oct-2019	TS1_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	-	-2785.22537826; Eh
3-Oct-2019	PRODUCT_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.26288383; Eh
3-Oct-2019	TS2_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.24734895; Eh

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