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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Aug-2018	/ads_sn2_Co_Cu2 bh3nh3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-568.67962537; eV
	22-Aug-2018	/ads_sn2_Co_Cu1 sn2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-483.76426979; eV
	22-Aug-2018	/ads_sn2_Co_Cu2 ch3oh	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-561.82583541; eV
	22-Aug-2018	/ads_sn2_Co_Cu2 fs	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-581.43014674; eV
	22-Aug-2018	/ads_sn2_Co_Cu1 slab	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-433.98136627; eV
	27-Mar-2018	C-PPh3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Geometry optimization	PBE	-	-729.09563407; eV
	22-Feb-2020	TSXXI_XXII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2906.41343448; Eh
	22-Feb-2020	XVIII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2981.42785030; Eh
	22-Feb-2020	IX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.32105072; Eh
	22-Feb-2020	TSXXI_XXII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2907.2776864; Eh

Results 311-320 of 103689 (Search time: 0.004 seconds).