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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_dimer1_3040	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.59858981; eV
	2-Aug-2018	MDsnap_dimer1_2560	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.98114195; eV
	4-Mar-2020	/TD_DFT/dimer_4pyr dimer_4pyr	Petrus, Enric	ADF; 2019	Single point	SAOP	TZP	-
	23-Jul-2018	/2butyne/Ni/111/9H C4H7NTtoC4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.57027186; eV
	23-Jul-2018	/2butyne/Ni/100/8H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-304.44028378; eV
	30-Sep-2021	/Water/TS_water ch3oh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-127.271629792; Eh
	15-Oct-2018	b_4-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.21823216; Eh
	15-Oct-2018	b_6-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24540504; Eh
	15-Oct-2018	CH2O-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31+g(d)	-114.492750605; Eh
	15-Oct-2018	H2O-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31+g(d)	-76.4171415272; Eh

Results 10531-10540 of 104592 (Search time: 0.009 seconds).