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

Search

previous
1
...
2357
2358
2359
2360
2361
2362
2363
...
10393
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 fenilclfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1735.64725585; Eh
	9-Nov-2018	/vacuum/complexes cchconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-504.963859451; Eh
	9-Nov-2018	/vacuum/complexes cchptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-695.434738314; Eh
	9-Nov-2018	/vacuum/complexes chch2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1517.12788399; Eh
	9-Nov-2018	/vacuum/complexes cchmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1341.40611531; Eh
	9-Nov-2018	/vacuum/complexes cchwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-710.746604743; Eh
	12-Feb-2019	sa-IrFe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-414.28212049; eV
	3-Oct-2019	water_sp2_ts_pdpme3_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15759027; Eh
	9-Nov-2018	/noDisp/complexes sin-ncsircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1395.1747479; Eh
	9-Nov-2018	/noDisp/complexes sin-nchrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1783.6157697; Eh

Results 23591-23600 of 103928 (Search time: 0.012 seconds).