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

Search

previous
1
...
2381
2382
2383
2384
2385
2386
2387
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes chch2agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-451.223410247; Eh
	9-Nov-2018	/vacuum/complexes cchzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-469.409932771; Eh
	9-Nov-2018	/vacuum/complexes nchzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-485.882256347; Eh
	9-Nov-2018	/vacuum/complexes ncssnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-614.202557254; Eh
	9-Nov-2018	/vacuum/complexes nh3snme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-179.482485295; Eh
	9-Nov-2018	/vacuum/complexes ncsfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1995.86008973; Eh
	9-Nov-2018	/vacuum/complexes nhcagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-599.307822378; Eh
	6-Aug-2020	/freq/intermediates/Ag/CHCl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-113.54708678; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS17_S18 TSS17-S18	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1301.17178878; Eh
	9-Nov-2018	/vacuum/complexes cchyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-496.853692518; Eh

Results 23831-23840 of 104471 (Search time: 0.016 seconds).