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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom14_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0207368; Eh
	26-Aug-2024	geom4_nox_w9_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1011.835458; Eh
	26-Aug-2024	geom247_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9556123; Eh
	26-Aug-2024	geom248_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.960702; Eh
	26-Aug-2024	ethynyl2_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1257.91331054; Eh
	26-Aug-2024	geom4_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4126144; Eh
	26-Aug-2024	geom244_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9588224; Eh
	18-Jun-2024	/Transition_states/Cd/0001 2211-1011+1201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2311-1011+1301	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_111/TS TS_COH__C+OH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-269.02853266; eV

Results 80351-80360 of 104124 (Search time: 0.047 seconds).