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

Search

previous
1
...
3
4
5
6
7
8
9
...
29
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_H_CPstar II_H_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1204.0511062; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ai 1ai_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-452.7611903; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_H_Cp_II_III TS_H_Cp_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.0826386; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_CF3_Cpstar III_CF3_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1540.72203024; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS24_S25 TSS24-S25	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1510.72717282; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S25 S25	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1510.76367060; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S25 S25_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1511.0400642; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_CF3_Cpstar_II_III TS_CF3_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1541.0697135; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/1ai 1ai	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-452.640022686; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_H_Cp_II_III TS_H_Cp_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-967.855493659; Eh

Results 51-60 of 281 (Search time: 0.001 seconds).