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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-fenilfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-809.1083333; Eh
	9-Nov-2018	/water//water complexes aq-feniloso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-547.8183986; Eh
	9-Nov-2018	/water//water complexes aq-fenilwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-865.7061636; Eh
	9-Nov-2018	/water//water complexes aq-fnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-380.8549764; Eh
	9-Nov-2018	/water//water complexes aq-fcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-412.7867639; Eh
	23-Aug-2018	/ni3p2_ni2p/methyl_but_ol 10	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-715.09334396; eV
	23-Aug-2018	/ni3p2_ni2p/methyl_but_ol 6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-714.95601431; eV
	23-Aug-2018	/ni4p3_ni5p4/ch3 7	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-862.26318588; eV
	23-Aug-2018	/ni4p3_ni5p4/h2 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-851.12720318; eV
	4-Jan-2022	/Isomerization/opt A_E	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.60032681; Eh

Results 14081-14090 of 104583 (Search time: 0.01 seconds).