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

Search

previous
1
...
1574
1575
1576
1577
1578
1579
1580
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2020	/ts/Ru R7	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-329.55080852; eV
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl_radanion G16_SP_BB_Benzene_as_neutral	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-770.5032046; Eh
	25-Aug-2020	/Ni_dppf_alkyl/PhCH2CH2I_radanion G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-321.8522103; Eh
	24-Jan-2020	/ts/Rh R2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-269.07946082; eV
	24-Jan-2020	/ts/Pt R4	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-232.03920138; eV
	24-Jan-2020	/ts/Pt R7	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-224.14726483; eV
	24-Jan-2020	/ts/Rh R8	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-273.91145452; eV
	24-Jan-2020	/ts/Ir R7	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-318.31114713; eV
	24-Jan-2020	/ts/Ni R7	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-199.73768284; eV
	5-May-2020	XPS-4R-ox-O-1s-498	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.65939135; eV

Results 15761-15770 of 103542 (Search time: 0.01 seconds).