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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/OPTFREQ TS_A7A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4655.28590413; Eh
3-Oct-2019	/OPTFREQ A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.30195826; Eh
3-Oct-2019	/OPTFREQ B3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.25587066; Eh
3-Oct-2019	/OPTFREQ CATALYST	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1414.66453140; Eh
3-Oct-2019	/OPTFREQ TS_A1A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2368.75661508; Eh
3-Oct-2019	/OPTFREQ A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2368.80180085; Eh
3-Oct-2019	/OPTFREQ A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.31768091; Eh
3-Oct-2019	/OPTFREQ B2	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.26763460; Eh
3-Oct-2019	/OPTFREQ A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2368.78402958; Eh

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