ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Title

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 252554 to 252573 of 297975 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jun-2019	N-methylacetanilide-cis	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-479.258201116; Eh
24-Jun-2019	N-methylacetanilide-trans	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-439.965178533; Eh
24-Jun-2019	N-methylaniline	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-326.680166980; Eh
24-Jun-2019	N-methylformanilide-cis	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-439.968611501; Eh
24-Jun-2019	N-methylformanilide-trans	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GEN*	-439.965178533; Eh
6-Mar-2021	N-TS0-1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.24935431; Eh
6-Mar-2021	N-TS0-1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.43281357; Eh
6-Mar-2021	N-TS0-2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.24863584; Eh
6-Mar-2021	N-TS0_-3-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.42693486; Eh
6-Mar-2021	N-TS0_-5-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.42576678; Eh
6-Mar-2021	N-TS1_-2-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.44311440; Eh
6-Mar-2021	N-TS2-3	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.22677181; Eh
6-Mar-2021	N-TS3-4-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.40023121; Eh
6-Mar-2021	N0	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1494.27723262; Eh
6-Mar-2021	N0-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1495.44940369; Eh
6-Mar-2021	N0_-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1495.45321742; Eh
6-Mar-2021	N1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1494.28967801; Eh
16-Mar-2021	N1+_cS_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RTPSSh	DEF2SVP	-
16-Mar-2021	N1+_T_SVP	Schön, Florian	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2SVP	-
16-Mar-2021	N1+_T_TZVP	Schön, Florian	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-

Showing results 252554 to 252573 of 297975 < previous next >