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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom0_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-305.7183905; Eh
	6-Sep-2024	/PBE/W W01O04-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.79932939; Eh
	18-Jun-2024	/Transition_states/Co/0001 2215-1212+1001	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 2401-1301+1101	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	23-Jul-2024	/Ni_111 Ni-CH2	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-267.34164646; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_274 disp_274	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61111838; eV
	26-Aug-2024	geom15_nox2_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-952.7011098; Eh
	26-Aug-2024	geom53_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2838513; Eh
	26-Aug-2024	geom0_w12_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-917.260269017; Eh
	6-Sep-2024	/M06L/Ta H3O	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 74981-74990 of 104126 (Search time: 0.046 seconds).