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

Search

previous
1
...
1470
1471
1472
1473
1474
1475
1476
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/metal_frag sin-rhh2o5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-491.4705865; Eh
	9-Nov-2018	/noDisp/metal_frag sin-nbnh24b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.7052428; Eh
	9-Nov-2018	/vacuum/complexes h2sZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2747.91148298; Eh
	9-Nov-2018	/noDisp/complexes sin-xezrome3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-407.939783; Eh
	9-Nov-2018	/noDisp/complexes sin-xerush4_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1705.6998948; Eh
	9-Nov-2018	/vacuum/complexes healcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1626.13851632; Eh
	9-Nov-2018	/noDisp/complexes sin-sZrCl5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2746.5147408; Eh
	9-Nov-2018	/noDisp/metal_frag sin-kb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-28.1499549; Eh
	13-Apr-2023	/CO2-activation-3H2O Pt(111)-(3x3)-K-3H2O-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.98660827; eV
	9-Nov-2018	/noDisp/metal_frag sin-cro3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-312.6425513; Eh

Results 14721-14730 of 104583 (Search time: 0.011 seconds).