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

Search

previous
1
...
1047
1048
1049
1050
1051
1052
1053
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/B3LYPD3_calculations 7	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2752.01733165; Eh
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S6H A	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.63445499; Eh
	23-Jul-2018	/2butyne/Ni/111/1H C4H7NT+Htrans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-312.38200359; eV
	23-Aug-2018	/ni3p1_ni2p/c2h6 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-676.32384586; eV
	23-Aug-2018	/ni3p1_ni2p/c2h6 3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-676.19332295; eV
	23-Aug-2018	/ni3p1_ni2p/ch3 3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.45415937; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_211	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-481.41221442; eV
	22-Dec-2017	clean-surface_2x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-722.49730642; eV
	2-Aug-2018	MDsnap_trimer1_1300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.03433269; eV
	2-Aug-2018	MDsnap_trimer1_1220	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.71662093; eV

Results 10491-10500 of 104592 (Search time: 0.009 seconds).