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

Search

previous
1
...
1979
1980
1981
1982
1983
1984
1985
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-709.897042441; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cf3 ch3cf3_i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-389.268525846; Eh
	5-May-2020	Odes-freq-site-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1828.95690896; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-carbonate-bidentate-50ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-98.34928399; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-carbonate-bidentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-350.93525094; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-O-CHCH2COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.20519360; eV
	6-Aug-2020	/opt/intermediates/Ni/CH2Cl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-207.14393728; eV
	6-Aug-2020	/opt/intermediates/Ni/CF hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-201.61496518; eV
	6-Aug-2020	/opt/intermediates/Ir/I fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-309.74706572; eV
	6-Aug-2020	/opt/intermediates/Ni/CF top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-198.82249504; eV

Results 19811-19820 of 103542 (Search time: 0.014 seconds).