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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_mono_3780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.95379904; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-287.63441579; eV
	30-Aug-2018	small_basis_B-3-I_NiIMes2_PhIeta2_fromBr	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2260.99503146; Eh
	30-Aug-2018	small_basis_C-5-Cl_NiIXy2_ClPh	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2552.46600091; Eh
	27-Jun-2023	SP_Z-tsA3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2158948; Eh
	30-Aug-2018	small_basis_ITMe_ITMe_genecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-383.459596056; Eh
	30-Aug-2018	small_basis_NiCOD2_NiCOD2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-793.490504758; Eh
	2-Aug-2018	MDsnap_mono_4700	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.80628590; eV
	2-Aug-2018	MDsnap_mono_4400	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.71552828; eV
	6-Aug-2020	/freq/gasses CHCl	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-11.04593904; eV

Results 12181-12190 of 104589 (Search time: 0.009 seconds).