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

Search

previous
1
...
3504
3505
3506
3507
3508
3509
3510
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i231106+i100101-i33110e+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.27245137; eV
	29-Jul-2021	i231105+i111101-i342109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-177.94432659; eV
	29-Jul-2021	i231105+i130101-i361203+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.68344382; eV
	8-Oct-2019	/Racemization/Al_Cat/CC_Alk CC_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.399402698; Eh
	8-Oct-2019	/Racemization/Al_Cat/Prod_H Prod_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.933545631; Eh
	2-Apr-2020	B_doublet_(Cu-NO)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2269.09771585; Eh
	4-Dec-2019	5TS_(TS5-6)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.22858649; Eh
	4-Dec-2019	Product	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-945.015335219; Eh
	4-Dec-2019	5	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.23780169; Eh
	28-May-2022	/AuPd-CuPd-NiAl AuPd-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-8.56786346; eV

Results 35061-35070 of 103542 (Search time: 0.022 seconds).