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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	Cu(111)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-132.95212705; eV
	5-May-2020	Cu(100)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.70556156; eV
	5-May-2020	ref-H₂	Dattila, Federico	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-6.76639487; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2-C(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-450.07681053; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-3-CH3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.08542083; eV
	2-Mar-2021	/Tungsten/W3O11_2H W3O11_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.89810842; Eh
	2-Mar-2021	/Tungsten/W6O22_1H W6O22_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.73756539; Eh
	4-Sep-2023	dlpnoSP_TSH1-4	García-Padilla, Eduardo	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; autoaux	-1133.94423648; Eh
	28-Oct-2020	LiHMDS-close_(dimer)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-2410.85642337; Eh
	24-Jan-2020	/opt/Pt/C hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-220.83733943; eV

Results 16471-16480 of 103542 (Search time: 0.01 seconds).