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Showing results 243 to 262 of 453 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ B6PA7P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.68803019; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6PA7P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.66256173; Eh
3-Oct-2019	/C60ACET/OPTFREQ C60	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2286.42777924; Eh
3-Oct-2019	/C60ACET/OPTFREQ C6_56	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.17080257; Eh
3-Oct-2019	/C60ACET/OPTFREQ C6A8_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.13342533; Eh
3-Oct-2019	/C60ACET/OPTFREQ C7_66	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.26172002; Eh
3-Oct-2019	/C60ACET/OPTFREQ C7P_66	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.80400143; Eh
3-Oct-2019	/C60ACET/OPTFREQ PPH3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1036.38610999; Eh
3-Oct-2019	/C60ACET/OPTFREQ PRODUCT	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2441.24498186; Eh
3-Oct-2019	/C60ACET/OPTFREQ PRODUCT_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2441.21764099; Eh
3-Oct-2019	/C60ACET/OPTFREQ WILKINSON	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3679.83632014; Eh
3-Oct-2019	/C60ACET/SPE A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-3757.3307563; Eh
3-Oct-2019	/C60ACET/SPE A10	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-5162.3076968; Eh
3-Oct-2019	/C60ACET/SPE A10_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-5162.2805396; Eh
3-Oct-2019	/C60ACET/SPE A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2720.8630369; Eh
3-Oct-2019	/C60ACET/SPE A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2268409; Eh
3-Oct-2019	/C60ACET/SPE A3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2162527; Eh
3-Oct-2019	/C60ACET/SPE A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.1932561; Eh
3-Oct-2019	/C60ACET/SPE A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2503326; Eh
3-Oct-2019	/C60ACET/SPE A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1761.7719326; Eh

Showing results 243 to 262 of 453 < previous next >