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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jan-2018	D	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-923.902308690; Eh
	23-Aug-2018	/ni111/ts_calculation ts_3_4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-220.57690342; eV
	23-Aug-2018	/ni111/ts_calculation ts_4_5	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.59150725; eV
	29-Jan-2018	t11´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.75768492; Eh
	29-Jan-2018	t_8´-9´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3197.68916099; Eh
	29-Jan-2018	t6_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2889.26720052; Eh
	29-Jan-2018	t_2-2a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-2924.19507973; Eh
	30-Jan-2018	CH₂O+H₂O	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1126.54574391; eV
	29-Jan-2018	M2´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-615.483745571; Eh
	23-Aug-2018	/ni111/ts_calculation ch2ch3+h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-228.74327879; eV

Results 12891-12900 of 104079 (Search time: 0.009 seconds).