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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-CH2-CHCH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-278.23922572; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-443.46059056; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-360.35417525; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBE1PBE	SDD 6-31G* 6-31+G* GEN*	-3077.93721556; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-222.546021773; Eh
	6-Nov-2020	/Defective-Fe-MOF-74 D-OOH-t	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2385.26447757; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2371.11163669; eV
	6-Jun-2021	/redCO2 InPd3(100)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.22330224; eV
	26-Aug-2024	geom21_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5331185; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3078.62356005; Eh

Results 58441-58450 of 104126 (Search time: 0.084 seconds).