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

Search

previous
1
...
2335
2336
2337
2338
2339
2340
2341
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/freq/interactions/Co Cl_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-261.95647589; eV
	9-Nov-2018	/noDisp/complexes sin-sime3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1453.6645824; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1313.3686496; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-690.1736331; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2032.6097179; Eh
	9-Nov-2018	/vacuum/complexes h2spdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1214.03902694; Eh
	9-Nov-2018	/noDisp/complexes sin-shincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1321.2118602; Eh
	9-Nov-2018	/vacuum/complexes h2spdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-870.504849225; Eh
	9-Nov-2018	/noDisp/complexes sin-pf3zncl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2248.9943616; Eh
	5-Nov-2018	1	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-872.67667134; eV

Results 23371-23380 of 103928 (Search time: 0.014 seconds).