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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
12-Jun-2019	/OPTFREQ TS_A3PPA4P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.15948507; Eh
12-Jun-2019	/SPE PRODUCT_3AA	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1531.2412113; Eh
12-Jun-2019	/SPE A5	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1185.309328; Eh
21-May-2019	A4P_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-4020.5186351; Eh
21-May-2019	A4P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-4020.5273005; Eh
21-May-2019	A3	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-3674.5900277; Eh
12-Jun-2019	/OPTFREQ TS_A4PA5P_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.15741176; Eh
12-Jun-2019	/OPTFREQ TS_A4A5P_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.10257947; Eh

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