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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/reactions/ni fs_a02	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.60720004; eV
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Minima Imine_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-482.912078597; Eh
	26-Oct-2017	/Other_Phosphines 5-I-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-3522.20750246; Eh
	2-Aug-2018	MDsnap_trimer2_4300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.16843339; eV
	2-Aug-2018	MDsnap_trimer2_4260	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.58002014; eV
	17-Oct-2017	/Adsorption/niru/7x4 G8_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-602.48680291; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 7	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.08989576; eV
	17-Oct-2017	/Adsorption/niru/4x4/benzene 1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-415.55820524; eV
	17-Oct-2017	/Adsorption/niru/7x4 D_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-700.85573805; eV
	17-Oct-2017	/reactions/ni ts_b42	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.49886312; eV

Results 2261-2270 of 104079 (Search time: 0.004 seconds).