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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	/SPE TS_A4A5_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06	cc-pVTZ	-4653.5298911; Eh
3-Oct-2019	/OPTFREQ TS_C2C3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	-	-3240.49682731; Eh
3-Oct-2019	/OPTFREQ C2P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	-	-3240.51908980; Eh
3-Oct-2019	/SPE C1P_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UM06	-	-3239.1286656; 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	/SPE TS_B3A4_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06	cc-pVTZ	-4653.4897114; Eh
3-Oct-2019	/OPTFREQ C2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	-	-3240.51974548; Eh

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