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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jul-2018	/G09/G09_P1/NO3 NO3	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-280.462693957; Eh
	17-Oct-2017	/reactions/ni ts_b35	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-592.03361189; eV
	1-Dec-2017	/Racemization/TS_Rac TS_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.389672738; Eh
	22-Mar-2025	/Gas_phase_molecules H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-14.20833379; eV
	17-Oct-2017	/reactions/ni ts_a43	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.87418691; eV
	26-Oct-2017	/THF TS-9-3-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1334.89533628; Eh
	29-Feb-2016	Int3b-trans-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.31674433; Eh
	17-Oct-2017	/reactions/ni ts_b34	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-591.92209438; eV
	2-Aug-2018	MDsnap_trimer2_1780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.43236195; eV
	17-Oct-2017	/reactions/ni ts_b33	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.79099576; eV

Results 18941-18950 of 104510 (Search time: 0.013 seconds).