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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2798.07086484; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.33618756; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-5084.57432455; Eh
12-Jun-2019	/OPTFREQ TS_A4PA5P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.15249285; Eh
3-Oct-2019	TS2_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UB3LYP	-	-2785.22810934; Eh
3-Oct-2019	/C60ACET/SPE B5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2934.5378952; Eh
12-Jun-2019	/OPTFREQ TS_A4A5P_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	cc-pVDZ	-4020.10393955; Eh
12-Jun-2019	/OPTFREQ TS_A4A5P_EXO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.10513394; Eh
12-Jun-2019	/OPTFREQ TS_A2A3	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3674.25695814; Eh
12-Jun-2019	/SPE A4P_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM06L	cc-pVTZ	-4020.5244578; Eh

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