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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-piridinaoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-564.2221614; Eh
	8-Nov-2018	/water/complexes aq-scnpdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1305.9444103; Eh
	8-Nov-2018	/water/complexes aq-sauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-877.3213019; Eh
	8-Nov-2018	/water/complexes aq-scnalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2114.4985285; Eh
	8-Nov-2018	/water/complexes aq-ph3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-371.4185616; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-38Z5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.81981805; eV
	29-Jan-2018	t4_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2889.23962433; Eh
	29-Jan-2018	t_3-4	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-2924.19541375; Eh
	23-Jul-2018	/1butene/Ni/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	-	-277.68775187; eV
	23-Jul-2018	/1butene/Ni/100/1H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-273.56189511; eV

Results 12811-12820 of 104079 (Search time: 0.009 seconds).