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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/Nb Nb05O16-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.52311255; Eh
	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	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	large_basis_A-5-Cl_NiITMe2_ClPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1628.49916775; Eh
	30-Aug-2018	small_basis_NiCODITMe_NiITMeCOD	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-864.894348417; 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
	8-May-2019	/Ni(I)N4 Ni(I)N4-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.19519926; 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

Results 14301-14310 of 103542 (Search time: 0.011 seconds).