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

Search

previous
1
...
2331
2332
2333
2334
2335
2336
2337
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-pcl3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-3238.3937821; Eh
	9-Nov-2018	/noDisp/complexes sin-sih3-k_new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-319.6020741; Eh
	8-May-2019	/CoN4 CoN4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-676.99232369; eV
	5-Nov-2018	c00010	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.539542; eV
	5-Nov-2018	c00011	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.456728; eV
	9-Nov-2018	/noDisp/complexes sin-sime3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-986.6744388; Eh
	9-Nov-2018	/noDisp/complexes sin-nh3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-978.7011836; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-722.085698; Eh
	9-Nov-2018	/noDisp/complexes sin-shaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1915.3460494; Eh
	9-Nov-2018	/vacuum/complexes h2srush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2089.57238771; Eh

Results 23331-23340 of 103529 (Search time: 0.014 seconds).