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

Search

previous
1
...
1593
1594
1595
1596
1597
1598
1599
...
10452
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 ohticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1515.01603901; Eh
	9-Nov-2018	/vacuum/complexes ok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-103.465005591; Eh
	12-Feb-2019	sa-CuFe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-182.60964556; eV
	9-Nov-2018	/noDisp/complexes sin-ch3-tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-256.5607893; Eh
	9-Nov-2018	/noDisp/complexes sin-clmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-790.1599664; Eh
	9-Nov-2018	/noDisp/complexes sin-clwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1094.2360787; Eh
	9-Nov-2018	/vacuum/complexes onbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-356.242191014; Eh
	9-Nov-2018	/vacuum/complexes nh3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1320.98774395; Eh
	9-Nov-2018	/vacuum/complexes nh3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-372.075677212; Eh
	9-Nov-2018	/vacuum/complexes nh3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-871.228769120; Eh

Results 15951-15960 of 104515 (Search time: 0.011 seconds).