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Showing results 120 to 139 of 341 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ A6A7_66	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.18133428; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6C7_66	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.14413558; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.73701702; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.75112345; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6PA7P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.71763021; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6PA7P_66	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.73339086; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6PA8P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.68934643; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6PC7P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.69877838; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.21437088; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.18520584; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.18204387; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7A8_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.15432672; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.75852959; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.72341494; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7PA8P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.69540920; Eh
3-Oct-2019	/C60ACET/OPTFREQ A7PA8P_66	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.71343503; Eh
3-Oct-2019	/C60ACET/OPTFREQ A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.21604562; Eh
3-Oct-2019	/C60ACET/OPTFREQ A8_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.23111339; Eh
3-Oct-2019	/C60ACET/OPTFREQ A8P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.77671944; Eh
3-Oct-2019	/C60ACET/OPTFREQ A8P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.71319329; Eh

Showing results 120 to 139 of 341 < previous next >