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Showing results 1 to 20 of 83 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2022	/Bach_eth_system Bach_eth_CA_TS1_	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-4280.74246068; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_CA_VTS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-4280.74246068; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_cis_lactone	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-4280.84064246; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_cis_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4280.76862866; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_CT_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4280.75404494; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_CT_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-4280.75412256; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_fragmentation	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-4280.81033971; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_SM	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-4280.77919553; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_TA_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-4280.74571670; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_TA_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-4280.74577441; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_trans_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	GENECP	-4280.84268342; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_trans_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4280.77041309; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_TT_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4280.75795019; Eh
20-Jul-2022	/Bach_eth_system Bach_eth_TT_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D) LANL2DZ GENECP	-4280.75803645; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_CA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	UB3LYP	GENECP	-4320.06127371; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_CA_VTS1	Guo, Wentao	Gaussian; 16; AS64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-4320.06132602; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_cis_lactone	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GENECP	-4320.15502039; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_cis_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4320.08731113; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_CT_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	GENECP	-4320.07215131; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_CT_VTS1	Guo, Wentao	Gaussian; 16; AS64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D) LANL2DZ GENECP	-4320.07227433; Eh

Showing results 1 to 20 of 83 next >