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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_A-6-Cl_NiClITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-1396.62463677; Eh
	8-Nov-2018	/water/complexes aq-nh3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1321.0946113; Eh
	8-May-2019	/Ni(I)N4 Ni(I)N4-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-671.88701095; eV
	23-Aug-2018	/gas h2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-6.76722936; eV
	2-Aug-2018	MDsnap_mono_2920	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.72517207; eV
	2-Aug-2018	MDsnap_mono_3420	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.22830942; eV
	30-Aug-2018	small_basis_A-1_NiITMe2_isom2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-936.329152812; Eh
	8-Nov-2018	/water/complexes aq-nh3ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2405.1891483; Eh
	8-Nov-2018	/water/complexes aq-nhccro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-538.9913661; Eh
	30-Aug-2018	small_basis_B-2x-Cl_NiIMes_e2PhCl_1	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1785.46267268; Eh

Results 25871-25880 of 104508 (Search time: 0.016 seconds).