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

Search

previous
1
...
10
11
12
13
14
15
16
...
1226
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts I_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-559.355714112; Eh
	26-Oct-2017	/THF TS-1-2-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1797.83515434; Eh
	26-Oct-2017	/THF 6-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1566.19226774; Eh
	26-Oct-2017	/THF NiPMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-630.471631181; Eh
	9-Nov-2018	/vacuum/complexes pcl3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2149.71343544; Eh
	26-Oct-2017	/THF TS-4-5-Cl_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2244.84805196; Eh
	26-Oct-2017	/THF TS-4-5-Br_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1797.80474250; Eh
	26-Oct-2017	/THF TS-8-9-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1336.64193985; Eh
	26-Oct-2017	/THF 2-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1797.88492862; Eh
	26-Oct-2017	/THF 6-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2013.24570877; Eh

Results 121-130 of 12258 (Search time: 0.003 seconds).