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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Jun-2019	/SPE A5P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-4020.5601183; Eh
12-Jun-2019	/SPE TS_A1A2	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-3674.5202321; Eh
12-Jun-2019	/SPE PRODUCT_4A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	-	-1185.3120056; Eh
3-Oct-2019	TS2_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.21809268; Eh
3-Oct-2019	/ACET/SPE B6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1839.2051095; Eh
12-Jun-2019	/OPTFREQ TS_A3PPA4P_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.16967765; Eh
12-Jun-2019	/OPTFREQ TS_A3A4P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08931793; Eh
12-Jun-2019	/OPTFREQ TS_A2A3PP_ENDO	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.08087398; Eh
12-Jun-2019	/SPE TS_A2A3PP_EXO	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-4020.4255626; Eh
12-Jun-2019	/SPE A4P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-4020.5273005; Eh

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