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

Search

previous
1
...
2297
2298
2299
2300
2301
2302
2303
...
10353
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-broso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-329.4093648; Eh
	9-Nov-2018	/noDisp/ligands sin-scnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.1133992; Eh
	12-Feb-2019	sa-CuCd-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-175.27507558; eV
	3-Oct-2019	water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcfc	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.28396917; Eh
	9-Nov-2018	/vacuum/complexes pme3fecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1965.93312362; Eh
	9-Nov-2018	/vacuum/complexes pme3niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-975.227882190; Eh
	9-Nov-2018	/vacuum/complexes pf3agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1014.03369324; Eh
	9-Nov-2018	/vacuum/complexes pf3snme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-763.854359314; Eh
	9-Nov-2018	/noDisp/ligands sin-piridinab3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-248.2908557; Eh
	9-Nov-2018	/vacuum/complexes pcl3gacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-3104.81812128; Eh

Results 22991-23000 of 103529 (Search time: 0.016 seconds).