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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ C6A8_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.13342533; Eh
12-Jun-2019	/OPTFREQ TS_C1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.19607774; Eh
3-Oct-2019	TS_66_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-2785.21244452; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.98246498; Eh
3-Oct-2019	/C60ACET/OPTFREQ C6_56	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.17080257; Eh
12-Jun-2019	/OPTFREQ TS_A4PA5P_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.16364419; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.97978042; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_ENDO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.99018686; Eh
3-Oct-2019	TS_56f_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-2785.22952927; Eh
12-Jun-2019	/OPTFREQ TS_A4PA5P_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.16108755; Eh

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