ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Transition states

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 68 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Jun-2018	Hemiaminal_DMF	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-249.547772242; Eh
4-Jun-2018	Hemiaminal_F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-401.881982428; Eh
4-Jun-2018	TS02-01	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1606.81776816; Eh
4-Jun-2018	TS02-03	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2006.36996758; Eh
4-Jun-2018	TS04-01	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2007.56102131; Eh
4-Jun-2018	TS07-08DMF	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1855.22250969; Eh
4-Jun-2018	TS07-08F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2007.56202517; Eh
4-Jun-2018	TS08-09DMF	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1855.22330605; Eh
4-Jun-2018	TS08-09F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-31+G**	-2007.56019224; Eh
4-Jun-2018	TS10-11DMF	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-650.251323185; Eh
4-Jun-2018	TS10-11F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-31+G**	-802.558120418; Eh
4-Jun-2018	TS11-12DMF	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-650.245134773; Eh
4-Jun-2018	TS11-12F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-802.564960176; Eh
4-Jun-2018	TS13-01F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2008.72489002; Eh
4-Jun-2018	TS13-18DMF	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1856.39637275; Eh
4-Jun-2018	TS14-02DMF	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1855.18795362; Eh
4-Jun-2018	TS14-02F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2007.53031957; Eh
4-Jun-2018	TS15-16DMF	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1855.19511803; Eh
4-Jun-2018	TS15-16F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-2007.54779297; Eh
4-Jun-2018	TS16-02F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G**	-1893.07106052; Eh

Showing results 41 to 60 of 68 < previous next >