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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-heoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-318.6988078; Eh
	3-Aug-2018	Cu(111)-Se-CO₂-η²(C_O)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-155.01980786; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H9NT+HtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-302.47443358; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H9T+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-303.40258422; eV
	8-Nov-2018	/water/complexes aq-hepdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-817.61154; Eh
	9-Nov-2018	/vacuum/complexes nh2k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-84.2593967821; Eh
	3-Aug-2018	Cu(111)-H₂O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-143.00693092; eV
	3-Aug-2018	Cu(111)-OH	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-139.24356178; eV
	23-Jul-2018	/cis2butene/Ni/100/8H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	DFT	-	-301.14897614; eV
	3-Aug-2018	Cu(111)-O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-135.12051805; eV

Results 27301-27310 of 104508 (Search time: 0.016 seconds).