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

Search

previous
1
2
3
4
5
6
...
53
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Solv_Opt/wB97XD/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1690.95469869; Eh
	30-Jan-2019	/Solv_Opt/wB97XD/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RwB97XD	-	-11.5741245133; Eh
	1-Dec-2017	/Racemization/TS_H/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.91332746; Eh
	1-Dec-2017	/Racemization/TS_H/Alk_FC Alk_FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92052706; Eh
	1-Dec-2017	/Racemization/TS_H/Scan/DZP DZP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.47243730; Eh
	1-Dec-2017	/Racemization/TS_H/Scan/DZP/Zoom_TZDP Zoom_TZDP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92009403; Eh
	1-Dec-2017	/Racemization/TS_Rac TS_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.389672738; Eh
	1-Dec-2017	/Racemization/TS_Rac/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-456.264743798; Eh
	1-Dec-2017	/Racemization/From6RingTo5/No_Cat No_Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.726372899; Eh
	1-Dec-2017	/Racemization/TS_Rac/Int_Rac Int_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.274453586; Eh

Results 21-30 of 526 (Search time: 0.002 seconds).