ioChem-BD Browse - UdG: Browsing Browse

Browsing by Subject [2+2+2] Cycloaddition

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 65 to 84 of 205 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
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

Showing results 65 to 84 of 205 < previous next >