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Showing results 61 to 80 of 205 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/ACET/SPE C6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-802.7448697; Eh
3-Oct-2019	/ACET/SPE C6C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-802.7315777; Eh
3-Oct-2019	/ACET/SPE C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-802.7570172; Eh
3-Oct-2019	/ACET/SPE C9	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-725.3037516; Eh
3-Oct-2019	/ACET/SPE PPH3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1036.4227442; Eh
3-Oct-2019	/ACET/SPE WILKINSON	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-3679.9782441; Eh
3-Oct-2019	/C60ACET/OPTFREQ A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3757.18041472; Eh
3-Oct-2019	/C60ACET/OPTFREQ A10	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5162.02176403; Eh
3-Oct-2019	/C60ACET/OPTFREQ A10_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5161.99160046; Eh
3-Oct-2019	/C60ACET/OPTFREQ A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2720.74715354; Eh
3-Oct-2019	/C60ACET/OPTFREQ A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2798.09478919; Eh
3-Oct-2019	/C60ACET/OPTFREQ A3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-2798.09392815; Eh
3-Oct-2019	/C60ACET/OPTFREQ A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2798.07086484; Eh
3-Oct-2019	/C60ACET/OPTFREQ A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2798.14319775; Eh
3-Oct-2019	/C60ACET/OPTFREQ A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1761.69957637; Eh
3-Oct-2019	/C60ACET/OPTFREQ A5P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-725.265070402; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.18550392; Eh
3-Oct-2019	/C60ACET/OPTFREQ A6A7_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.16562097; Eh
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

Showing results 61 to 80 of 205 < previous next >