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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/Adsorption/niru/7x4 C_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-700.87959443; eV
	17-Oct-2017	/reactions/ni fs_a12	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-698.76309284; eV
	17-Oct-2017	/reactions/ni ts_b43	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.10096198; eV
	8-May-2017	Ru-34318	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-380.46671229; eV
	26-Oct-2017	/Other_Phosphines 5-I_T-PMe2Ph	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2371.44128873; Eh
	26-Oct-2017	/Other_Phosphines 1-I-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-3522.20848963; Eh
	26-Oct-2017	/Toluene TS_H_abstraction_Toluene	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-503.285594423; Eh
	26-Oct-2017	/Other_Phosphines PMe2Ph	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-652.964031445; Eh
	2-Aug-2018	MDsnap_trimer2_4320	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.23824526; eV
	22-Jul-2018	/G09/G09_P1/Water Water	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-76.4308447956; Eh

Results 2241-2250 of 104079 (Search time: 0.005 seconds).