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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/OPTFREQ TS_B1B2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-4655.20541141; Eh
3-Oct-2019	/OPTFREQ TS_C3A9	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3240.54298486; Eh
3-Oct-2019	/OPTFREQ DIYNE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-954.025450047; Eh
3-Oct-2019	/SPE TS_A7A8_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06	cc-pVTZ	-4653.5573024; Eh
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	/SPE TS_A4A5P_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06	cc-pVTZ	-4653.4993174; Eh
3-Oct-2019	/SPE TS_C2C3_SPE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	UM06	-	-3239.1371696; Eh

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