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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_A-6-Br_NiBrITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-949.608756254; Eh
	30-Aug-2018	small_basis_A-5-I_NiITMe2IPh	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1179.39175512; Eh
	25-Jun-2024	/Intermediates/Cu/110 CH4_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	30-Aug-2018	small_basis_PhBr_PhBr_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-244.832457648; Eh
	30-Aug-2018	small_basis_PhI_PhI_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-243.043279113; Eh
	30-Aug-2018	small_basis_THF_THF_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-232.459004827; Eh
	30-Aug-2018	small_basis_A-4-Br_NiBrPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1181.27264308; Eh
	30-Aug-2018	small_basis_A-4-I_NiIPhITMe2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1179.49143667; Eh
	1-Jun-2024	/Bulks/Alloys In₇Pt₃	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	2-Aug-2018	MDsnap_mono_4760	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.81817286; eV

Results 14161-14170 of 103542 (Search time: 0.022 seconds).