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Showing results 21 to 40 of 300 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/ACET/OPTFREQ B8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2875.56675894; Eh
3-Oct-2019	/ACET/OPTFREQ B8A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2875.56231798; Eh
3-Oct-2019	/ACET/OPTFREQ BENZENE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-232.268047959; Eh
3-Oct-2019	/ACET/OPTFREQ C3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-725.221125132; Eh
3-Oct-2019	/ACET/OPTFREQ C3C4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-725.210211348; Eh
3-Oct-2019	/ACET/OPTFREQ C4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-725.265070402; Eh
3-Oct-2019	/ACET/OPTFREQ C5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-802.650139756; Eh
3-Oct-2019	/ACET/OPTFREQ C5C6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-802.643359228; Eh
3-Oct-2019	/ACET/OPTFREQ C6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-802.696174341; Eh
3-Oct-2019	/ACET/OPTFREQ C6C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-802.690442050; Eh
3-Oct-2019	/ACET/OPTFREQ C7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-802.712055148; Eh
3-Oct-2019	/ACET/OPTFREQ PPH3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-1036.38614459; Eh
3-Oct-2019	/ACET/OPTFREQ WILKINSON	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3679.83632010; Eh
3-Oct-2019	/ACET/SPE A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-3757.3307563; Eh
3-Oct-2019	/ACET/SPE A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2720.8630369; Eh
3-Oct-2019	/ACET/SPE A3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2268409; Eh
3-Oct-2019	/ACET/SPE A3P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2162527; Eh
3-Oct-2019	/ACET/SPE A3PA4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.1932561; Eh
3-Oct-2019	/ACET/SPE A4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2798.2503326; Eh
3-Oct-2019	/ACET/SPE A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2875.6545053; Eh

Showing results 21 to 40 of 300 < previous next >