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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/ACET/OPTFREQ B3B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1761.64329326; Eh
3-Oct-2019	/ACET/OPTFREQ B6B7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1839.12139662; Eh
3-Oct-2019	/ACET/OPTFREQ B5B6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1839.08749730; Eh
3-Oct-2019	/ACET/OPTFREQ C5C6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-802.643359228; Eh
3-Oct-2019	/ACET/OPTFREQ C3C4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-725.210211348; Eh
3-Oct-2019	/ACET/OPTFREQ A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2798.07086484; Eh
3-Oct-2019	/ACET/OPTFREQ A5A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2875.53069796; Eh
3-Oct-2019	/OPTFREQ TS_A6A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.27071527; Eh
3-Oct-2019	/OPTFREQ TS_C2C3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	-	-3240.51321170; Eh
3-Oct-2019	/OPTFREQ TS_A5PA5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.26917919; Eh

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