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

Search

previous
1
...
1063
1064
1065
1066
1067
1068
1069
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-May-2018	/1-phenylphospholane_oxide_+_HSi(OCH3)3_in_toluene T0_HSiOCH33	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1441.09236718; Eh
	9-Nov-2018	/vacuum/complexes ofenoticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1668.90449366; Eh
	2-Aug-2018	MDsnap_trimer1_4900	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.23069813; eV
	19-May-2016	AgOx_Ag-ts1	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-248.07448792; eV
	19-May-2016	AgOx_Ag-acetol	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-248.44739862; eV
	19-May-2016	AgOx_Ag-ac+H	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Frequencies	-	-	-248.25962268; eV
	19-May-2016	Ag2O-H2O	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-349.58992242; eV
	19-May-2016	Ag-ac+H	García, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-225.08626882; eV
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Carbonate2/i_Freq i_Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2142.21993307; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Alkoxide Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1953.61750832; Eh

Results 10651-10660 of 104079 (Search time: 0.008 seconds).