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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-defects-OH 1OH-doped-Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-441.37997683; eV
	18-Feb-2021	/ORCA_DLPNO/Acetone TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.54074360; Eh
	18-Feb-2021	/ORCA_DLPNO/Acetone Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62769410; Eh
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2970-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.06403835; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2968-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.16517837; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2971-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.22406360; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2969-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.93690073; eV
	12-Aug-2021	/XPS XPS-Cu6Sn5(102)-Sn-3d	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-271.31850753; eV
	12-Aug-2021	/XPS XPS-Cu6Sn5(102)-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-601.35788478; eV
	12-Aug-2021	/XPS XPS-Cu(111)-3Sn-Sn-3d	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-149.84462305; eV

Results 59351-59360 of 104126 (Search time: 0.033 seconds).