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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Dec-2024	zn-dmf_cyclam	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1751.34718833; Eh
	13-Dec-2024	zn-vac_cyclam	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1502.77207628; Eh
	10-Dec-2024	mo132	Garay Ruiz, Diego	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-4047.607050; eV
	3-Dec-2024	S8	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	STO-3G	-913.364307129; Eh
	3-Dec-2024	29	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	STO-3G	-913.374619543; Eh
	18-Jun-2024	/Transition_states/Cd/0001 1411-1311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 0111-0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	6-Sep-2024	/PBE/Mo H3O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	9-Sep-2024	/Ni_F_Ni_1/111_001/2_layer/NEB/CH3CO_CO+CH3 neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-451.85276504; eV
	9-Sep-2024	/Ni/111/adsorption/CH3CH2O opt	Seemakurthi, Ranga Rohit	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-294.78463650; eV

Results 77441-77450 of 104126 (Search time: 0.053 seconds).