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 100 to 119 of 205 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ A9_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5084.67135100; Eh
3-Oct-2019	/C60ACET/OPTFREQ ACETYLENE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-77.3335540462; Eh
3-Oct-2019	/C60ACET/OPTFREQ B2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4929.84383327; Eh
3-Oct-2019	/C60ACET/OPTFREQ B3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5007.20770040; Eh
3-Oct-2019	/C60ACET/OPTFREQ B3B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-5007.17861027; Eh
3-Oct-2019	/C60ACET/OPTFREQ B3B4_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-5007.15867776; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-5007.24180452; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5007.22654435; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3970.77237810; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PB5P	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-3970.73552411; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PB5P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3970.72567938; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.32408648; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PPB5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2934.28492315; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PPB5PP_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2934.27367080; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-5084.57432455; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5084.54789706; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3970.78159766; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3970.77701776; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.33618756; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5PP_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.30912813; Eh

Showing results 100 to 119 of 205 < previous next >