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

Search

previous
1
...
2138
2139
2140
2141
2142
2143
2144
...
10355
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 fenilno2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1875.30322168; Eh
	9-Nov-2018	/vacuum/complexes fenilomealcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1969.54344126; Eh
	9-Nov-2018	/vacuum/complexes scnrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2181.35287834; Eh
	9-Nov-2018	/vacuum/complexes fenilomecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-658.994644104; Eh
	9-Nov-2018	/vacuum/complexes scnoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-807.039262970; Eh
	9-Nov-2018	/vacuum/complexes salcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2021.50717865; Eh
	12-Feb-2019	sa-NiFe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-261.50710386; eV
	9-Nov-2018	/noDisp/complexes sin-nhccunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-592.7661091; Eh
	9-Nov-2018	/noDisp/complexes sin-nhcticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1665.1213975; Eh
	9-Nov-2018	/vacuum/complexes piridinaauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-727.069273105; Eh

Results 21401-21410 of 103542 (Search time: 0.013 seconds).