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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-279.32998001; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-245.69275760; eV
	6-Jun-2021	/redCO2 InPd3(100)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-327.68881103; eV
	29-Jul-2021	i211103+i120101-i331205+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-166.48146831; eV
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-nhcho-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-473.712496516; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-642.095392907; Eh
	14-Nov-2020	AuPMe3	Escofet, Imma	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G SDD GENECP*	-596.603072418; Eh
	1-Jun-2022	PtCl4_2xN6_2xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1325.89806455; eV
	1-Jun-2022	PtCl4_1xN6_3xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1324.75271655; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-249.61211298; eV

Results 59061-59070 of 104126 (Search time: 0.037 seconds).