ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Oct-2017	/DFT/Water 3	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-23.12912893; Eh
27-Oct-2017	/DFT/Water 3_2_2_	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
27-Oct-2017	/DFT/Pathway_3 3_2_2_broken_symmetry	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
1-Dec-2017	/Racemization/TS_Rac/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-456.264743798; Eh
27-Oct-2017	/DFT/Water 3_2_2	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-46.27586050; Eh
27-Oct-2017	/DFT/Water TS3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.09350798; Eh
3-Nov-2017	Pd-TPP_TS1	Fako, Edvin	vasp; 5.4.4; 27Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	-	-	-524.32077792; eV
17-Oct-2017	/reactions/niru ts_b04	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-700.26624222; eV
27-Oct-2017	/DFT/Methanol 3	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.72240129; Eh
29-Feb-2016	FCb-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.20248021; Eh

Results 19061-19070 of 104510 (Search time: 0.014 seconds).