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Showing results 45 to 64 of 341 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
3-Oct-2019	/ACET/SPE A5A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2875.6518738; Eh
3-Oct-2019	/ACET/SPE A6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2875.7770954; Eh
3-Oct-2019	/ACET/SPE A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2875.7813544; Eh
3-Oct-2019	/ACET/SPE A8	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-2953.1721311; Eh
3-Oct-2019	/ACET/SPE ACETYLENE	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-77.3433483; Eh
3-Oct-2019	/ACET/SPE B3	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1761.7575387; Eh
3-Oct-2019	/ACET/SPE B3B4	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM06L	cc-pVTZ	-1761.7336445; Eh

Showing results 45 to 64 of 341 < previous next >