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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S6H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.63804783; Eh
	23-Jul-2018	/2butyne/Ni/100/1H C4H7NT+Htrans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-281.89700161; eV
	23-Jul-2018	/2butyne/Ni/111/9H C4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-339.30853785; eV
	23-Jul-2018	/2butyne/Ni/111/9H C4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-339.61045129; eV
	23-Jul-2018	/2butyne/Ni/111/9H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-339.16336558; eV
	23-Jul-2018	/2butyne/Ni/111/9H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-339.05398363; eV
	4-Jan-2022	/Starting_Materials/opt PhCHO	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-345.585397350; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads TDA_diss_Ag_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-303.33687722; eV
	4-Mar-2020	/TD_DFT/dimer_4pyr dimer_4pyr	Petrus, Enric	ADF; 2019	Single point	SAOP	TZP	-
	11-Apr-2021	/Diels_Alder ts-ma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-960.559968747; Eh

Results 12441-12450 of 104079 (Search time: 0.011 seconds).