ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
107
108
109
110
111
112
113
...
171
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Toluene Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.533684025; Eh
	18-Feb-2021	/Water Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.259683008; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S13 S13	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-983.918836177; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1301.17178878; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1301.4129495; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/2d 2d_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-616.5227025; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1540.69260690; Eh
	21-Jun-2019	/wB97X-D TS3CsB-C	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1446.29430801; Eh
	21-Jun-2019	/wB97X-D TS1_benzofuran2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1712.90717511; Eh
	21-Jun-2019	/wB97X-D TS1-pirrol	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1693.07987212; Eh

Results 1091-1100 of 1702 (Search time: 0.003 seconds).