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

Search

previous
1
...
1587
1588
1589
1590
1591
1592
1593
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.87083166; eV
	13-Apr-2021	Ni(100)-3x3-CH2CH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.99109158; eV
	9-Nov-2018	/vacuum/complexes tiofenofecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2057.82709857; Eh
	9-Nov-2018	/vacuum/complexes sih3-zrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-683.939649780; Eh
	9-Nov-2018	/vacuum/complexes sime3ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-871.908899455; Eh
	9-Nov-2018	/vacuum/complexes tiofenoagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-926.073264997; Eh
	9-Nov-2018	/vacuum/complexes smesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-561.258493074; Eh
	9-Nov-2018	/vacuum/complexes omno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-405.284137330; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S14 S14	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-983.909383476; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m1-t-ZnZrOx-vac-s-16	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.59416836; eV

Results 15891-15900 of 104515 (Search time: 0.012 seconds).