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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2017	/Adsorption/ni/7x4 G1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-585.14464938; eV
19-Apr-2018	26p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1229.34365117; Eh
9-Nov-2018	/vacuum/complexes pcl3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2625.89914080; Eh
22-Jul-2018	/ExcitedState/5S_State 5S_State	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
17-Oct-2017	/Adsorption/ni/7x4 G8	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-599.12168716; eV
17-Oct-2017	/Adsorption/ni/7x4 A	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-698.10191784; eV
19-Apr-2018	12-RhI	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	LANL2DZ; 6-31G*	-303.048678591; Eh
19-Apr-2018	26	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1229.34438947; Eh
2-Aug-2018	MDsnap_trimer2_2540	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.65919645; eV
17-Oct-2017	/Adsorption/niru/7x4 G10_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-589.38211557; eV

Results 17011-17020 of 104512 (Search time: 0.013 seconds).