ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Carbenes

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 41 to 60 of 83 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Jul-2022	/Davies_Me Davies_Me_TT_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-4355.96656123; Eh
20-Jul-2022	/Davies_Me Davies_Me_TT_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-4355.96659733; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_CA_TS1	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	UB3LYP	GENECP	-4547.70286054; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_CA_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-4547.70312870; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_cis_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	GENECP	-4547.78535246; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_cis_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	GENECP	-4547.72715221; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_CT_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	GENECP	-4547.71113927; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_CT_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-4547.71118061; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_fragmentation	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GENECP	-4547.77588744; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_SM	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	GENECP	-4547.73206337; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_TA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4547.70477871; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_TA_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4547.70477871; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_trans_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	GENECP	-4547.78603887; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_trans_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4547.72387225; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_TT_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4547.71836310; Eh
20-Jul-2022	/Davies_Ph Davies_Ph_TT_VTS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	GENECP	-4547.71836310; Eh
20-Jul-2022	/fDavies_Ph fDavies_Ph_CA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-14577.8586183; Eh
20-Jul-2022	/fDavies_Ph fDavies_Ph_cis_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GENECP	-14577.9435546; Eh
20-Jul-2022	/fDavies_Ph fDavies_Ph_CT_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	GENECP	-14577.8685222; Eh
20-Jul-2022	/fDavies_Ph fDavies_Ph_CT_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8788407; Eh

Showing results 41 to 60 of 83 < previous next >