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

Search

previous
1
...
2750
2751
2752
2753
2754
2755
2756
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-ofecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1579.7437311; Eh
	6-Aug-2020	/freq/interactions/Cu Cl_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-150.23359291; eV
	13-Apr-2023	/CO2-activation-3H2O Pd(111)-(3x3)-K-3H2O-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-298.24934400; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S12 S12_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-984.1417227; Eh
	9-Nov-2018	/noDisp/complexes sin-nhcfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1731.0108901; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1561.3749088; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-570.6646746; Eh
	12-Apr-2021	/UO2(O2)3 Na-Cs	Bo, Carles	ADF; 2010; 01	Geometry optimization	BP86	TZP; DZP	-1483.81058310; eV
	9-Nov-2018	/noDisp/complexes sin-ncsfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1995.8538895; Eh
	9-Nov-2018	/noDisp/complexes sin-ncsniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1005.2421297; Eh

Results 27521-27530 of 104508 (Search time: 0.022 seconds).