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

Search

previous
1
...
1664
1665
1666
1667
1668
1669
1670
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2020	/opt/Ni/CBr top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-197.36534990; eV
	5-May-2020	4T-red-2-CO-site-19	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1871.87879194; eV
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-461.46332472; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-441.87510871; eV
	18-Feb-2021	/Cyclohexane Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.131042628; Eh
	18-Feb-2021	/Dibutylether Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.259379763; Eh
	28-May-2022	/CuAg Cu(111)-3x3-Ag-3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.34677141; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-3-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.43612432; eV
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-389.151085872; Eh
	24-Jan-2020	/opt/Ir/CH3Br fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-328.67208974; eV

Results 16661-16670 of 103542 (Search time: 0.011 seconds).