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Showing results 21 to 40 of 83 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2022	/Bach_iPr_system Bach_iPr_fragmentation	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GENECP	-4320.13044882; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_SM	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-1760.04747621; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_TA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-4320.06430740; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_TA_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-4320.06430740; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_trans_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-4320.15938303; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_trans_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-4320.09035170; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_TT_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	GENECP	-4320.07636395; Eh
20-Jul-2022	/Bach_iPr_system Bach_iPr_TT_VTS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G(D) LANL2DZ GENECP	-4320.07666870; Eh
20-Jul-2022	/Davies_Me Davies_Me_CA_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4355.95318301; Eh
20-Jul-2022	/Davies_Me Davies_Me_CA_VTS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4355.95318301; Eh
20-Jul-2022	/Davies_Me Davies_Me_cis_lactone	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GEN	-4356.04632807; Eh
20-Jul-2022	/Davies_Me Davies_Me_cis_TS2	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	GEN	-4355.97960840; Eh
20-Jul-2022	/Davies_Me Davies_Me_CT_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-4355.96350868; Eh
20-Jul-2022	/Davies_Me Davies_Me_CT_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-4355.96355296; Eh
20-Jul-2022	/Davies_Me Davies_Me_fragmentation	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GEN	-4356.02467828; Eh
20-Jul-2022	/Davies_Me Davies_Me_SM	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GEN	-4355.98891911; Eh
20-Jul-2022	/Davies_Me Davies_Me_TA_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Minimum	RB3LYP	GENECP	-4355.95512276; Eh
20-Jul-2022	/Davies_Me Davies_Me_TA_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D) LANL2DZ GENECP	-4355.95519365; Eh
20-Jul-2022	/Davies_Me Davies_Me_trans_lactone	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GEN	-4356.05401355; Eh
20-Jul-2022	/Davies_Me Davies_Me_trans_TS2	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	GEN	-4355.98072568; Eh

Showing results 21 to 40 of 83 < previous next >