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

Search

previous
1
...
2391
2392
2393
2394
2395
2396
2397
...
10448
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 ch3-ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-502.515141930; Eh
	9-Nov-2018	/vacuum/complexes cnfecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1597.63353998; Eh
	9-Nov-2018	/vacuum/complexes ch3-cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-330.207680450; Eh
	9-Nov-2018	/vacuum/complexes soso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-714.584916423; Eh
	9-Nov-2018	/vacuum/complexes clgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1843.18970599; Eh
	12-Feb-2019	sa-AgOs-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-138.23773614; eV
	9-Nov-2018	/vacuum/complexes sime3rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2099.56462132; Eh
	9-Nov-2018	/vacuum/complexes tiofenopdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1367.66793599; Eh
	9-Nov-2018	/vacuum/complexes xeptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-634.228205442; Eh
	9-Nov-2018	/vacuum/complexes snbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-679.213944842; Eh

Results 23931-23940 of 104471 (Search time: 0.017 seconds).