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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/ACET/OPTFREQ A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3757.18041472; Eh
3-Oct-2019	/ACET/OPTFREQ A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2720.74715354; Eh
3-Oct-2019	/ACET/OPTFREQ A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2798.09478919; Eh
3-Oct-2019	/ACET/OPTFREQ A3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-2798.09392815; Eh
3-Oct-2019	/ACET/OPTFREQ A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2798.07086484; Eh
3-Oct-2019	/ACET/OPTFREQ A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2798.14319775; Eh
3-Oct-2019	/ACET/OPTFREQ A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2875.53279231; Eh
3-Oct-2019	/ACET/OPTFREQ A5A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2875.53069796; Eh
3-Oct-2019	/ACET/OPTFREQ A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2875.65058750; Eh
3-Oct-2019	/ACET/OPTFREQ A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2953.04513354; Eh
3-Oct-2019	/ACET/OPTFREQ A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2875.65659013; Eh
3-Oct-2019	/ACET/OPTFREQ ACETYLENE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-77.3335540462; Eh
3-Oct-2019	/ACET/OPTFREQ B3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1761.66938437; Eh
3-Oct-2019	/ACET/OPTFREQ B3B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1761.64329326; Eh
3-Oct-2019	/ACET/OPTFREQ B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1761.69957637; Eh
3-Oct-2019	/ACET/OPTFREQ B5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1839.09734586; Eh
3-Oct-2019	/ACET/OPTFREQ B5B6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1839.08749730; Eh
3-Oct-2019	/ACET/OPTFREQ B6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1839.12236546; Eh
3-Oct-2019	/ACET/OPTFREQ B6B7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-1839.12139662; Eh
3-Oct-2019	/ACET/OPTFREQ B7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1839.13198020; Eh

Showing results 1 to 20 of 205 next >