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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jul-2025	8a_EM	Aragay, Gemma	TURBOMOLE; 7	Geometry optimization	DFT	def-SV(P)	-925.5393520396; Eh
	14-Jul-2025	8c_EM	Aragay, Gemma	TURBOMOLE; 7	Geometry optimization	DFT	def-SV(P)	-1004.113122630; Eh
	16-Jul-2025	spx_Cu3Cl6_new_20250715194541	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-7683.72900778234543; Eh
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-256.97127768; eV
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.42995845; eV
	16-Jan-2026	/FG_dataset/amides/cu/111 cu-49X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.02953926; eV
	16-Jan-2026	/FG_dataset/amides/ag/111 ag-49X7-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-210.94807899; eV
	16-Jan-2026	/FG_dataset/amides/ag/111 ag-49X8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-210.68106473; eV
	20-May-2025	3_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-565.7633673; Eh
	20-May-2025	3_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-565.6028894; Eh

Results 97521-97530 of 103542 (Search time: 0.06 seconds).