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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2024	/Phosphomolybdates P00Mo02O07-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.95895922; Eh
	26-Aug-2024	geom14_partialdiimine_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2569.7387135; Eh
	26-Aug-2024	geom0_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.8048933; Eh
	26-Aug-2024	geom4_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.7979718; Eh
	26-Aug-2024	geom0_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4141062; Eh
	6-Sep-2024	/M06L/V V04O12-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	26-Aug-2024	geom4_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0310725; Eh
	18-Jun-2024	/Transition_states/Cd/0001 2414-2315	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_110/TS TS_COH__C+OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-455.00470811; eV
	15-Jul-2024	/Geom_Opt_SI_Additional ³TS_s4	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1905.32193042; Eh

Results 71661-71670 of 104445 (Search time: 0.043 seconds).