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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(111)-Te-HCOO-mono	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-159.96120506; eV
	3-Aug-2018	Cu(111)-Te-XCO₂	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-154.37192533; eV
	8-Nov-2018	/vacuum/complexes sih3-mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-621.270628627; Eh
	9-Nov-2018	/vacuum/complexes nh2ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-960.062466532; Eh
	8-Nov-2018	/vacuum/complexes saucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-626.868442305; Eh
	22-Jun-2018	/Vacancy_formation TS_ObH_OtH	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1090.49224980; eV
	22-Jun-2018	/HP_13Propanediol TS_HP2OH_13propanediol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Improved Dimer Method	PBE+U	-	-1146.08632989; eV
	22-Jun-2018	/Gly_12Enol TS_Glya_12enol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1152.65540560; eV
	3-Aug-2018	Cu(111)-Te-COOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-159.22165705; eV
	3-Aug-2018	Cu(211)-Te-Clean	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.48745994; eV

Results 21021-21030 of 103542 (Search time: 0.014 seconds).