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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/Mo Mo06O27-11H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	9-May-2024	/Cu/BS1/NHC_CF3 B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4132.48273509; Eh
	9-May-2024	/Cu/BS1/NHC B2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-986.374650755; Eh
	9-May-2024	/Cu/BS1/NHC TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-986.347284631; Eh
	9-May-2024	/Cu/BS1/NHC B0	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3378.56790883; Eh
	9-May-2024	/Cu/BS1/NHC OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3536.91290000; Eh
	9-May-2024	/Cu/BS1/NHC B1	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3073.72312544; Eh
	9-May-2024	/Cu/BS1/NHC B3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-733.883952652; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Ir_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.45801151; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Ir_Fe_N_din6_s_c3_024 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.54242865; eV

Results 76651-76660 of 104126 (Search time: 0.054 seconds).