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

Search

previous
1
...
1900
1901
1902
1903
1904
1905
1906
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Oct-2017	/DFT/Water 3_4_1	Bandeira, Nuno	ADF; 2016	Geometry optimization TS	DFT	TZP; DZP	-46.29931999; Eh
	6-Nov-2017	/Subs_Diol/IC IC	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
	8-Nov-2018	/water/complexes aq-sime3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1224.1410967; Eh
	23-Aug-2018	/solvation/no_solv toluene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-92.86922584; eV
	3-Nov-2017	Pd-TPP_TS3	Fako, Edvin	vasp; 5.4.4; 19Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-436.92592053; eV
	8-Nov-2018	/water/complexes aq-sime3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1028.3094854; Eh
	8-Nov-2018	/water/complexes aq-sime3rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-901.7614031; Eh
	8-Nov-2018	/water/complexes aq-sime3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-880.5007698; Eh
	8-Nov-2018	/water/complexes aq-sime3rhh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-901.7558704; Eh
	9-Nov-2018	/vacuum/complexes pcl3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-3345.24193619; Eh

Results 19021-19030 of 104510 (Search time: 0.012 seconds).