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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	coke_h2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-677.95916470; eV
	30-Jan-2019	/Solv_Opt/B97D3/CC CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-499.508153502; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1690.86833679; Eh
	18-Sep-2019	coke_h3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-676.92334682; eV
	30-Jan-2019	/Gas_Opt/wB97XD/TS_isom/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1690.9294888; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1690.86916131; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-773.237920180; Eh
	8-May-2017	Ru-32217	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-365.26656214; eV
	29-Feb-2016	FCa-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.25366264; Eh
	18-Sep-2019	coke_h4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-676.36983500; eV

Results 21271-21280 of 104508 (Search time: 0.013 seconds).