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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Dec-2021	/MainMechanism/Ti Int5-2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-21.40748181; Eh
	9-Nov-2018	/vacuum/metal_frag cucnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-290.187319791; Eh
	9-Nov-2018	/vacuum/ligands xeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-15.5392820587; Eh
	2-Aug-2018	MDsnap_dimer2_320	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.19186894; eV
	2-Aug-2018	MDsnap_dimer1_940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.26413237; eV
	2-Aug-2018	MDsnap_mono_2660	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.18809831; eV
	2-Aug-2018	MDsnap_mono_2860	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.83450660; eV
	2-Aug-2018	MDsnap_mono_2940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.49440446; eV
	2-Aug-2018	MDsnap_mono_3720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.75609633; eV
	23-Nov-2018	CP-1h	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1085.18476978; eV

Results 25721-25730 of 105624 (Search time: 0.014 seconds).