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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-PdCd-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-244.31926996; eV
	30-Aug-2018	large_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_sps	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2553.00094615; Eh
	30-Aug-2018	large_basis_B-2-I_NiIMes2_eta2_PhI_fixCI_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2261.48146788; Eh
	30-Aug-2018	small_basis_A-3-Cl_cis-NiClPhITMe2_sqp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1628.28145589; Eh
	30-Aug-2018	small_basis_A-6-I_NiIITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-947.830284938; Eh
	8-Nov-2018	/water/complexes aq-nh3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-369.3243054; Eh
	9-Nov-2018	/vacuum/complexes nh2pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-870.789271402; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 DMCd+TDAd_Au111CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1598.25838362; eV
	2-Aug-2018	MDsnap_mono_1800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.99196661; eV
	30-Aug-2018	large_basis_D-4-Cl_trans-NiClPhIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.44772474; Eh

Results 12371-12380 of 104589 (Search time: 0.01 seconds).