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

Search

previous
1
...
2697
2698
2699
2700
2701
2702
2703
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_32_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.27756069; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3006.00267538; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31G* GEN*	-1.17026402271; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	6-31G* GEN*	-1.16704684987; Eh
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3812-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-117.70502089; eV
	16-Jan-2026	/FG_dataset/metal_surfaces Rh(111)	Morandi, Santiago	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/AsMo As00Mo03O11-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.73101915; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-247.77655873; eV
	18-Feb-2021	/Mechanism_Details/Alt_Pathways TS_Water_Mono	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-498.666521093; Eh
	12-Aug-2021	/surfaces Cu6Sn5(100)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.04364622; eV

Results 26991-27000 of 103529 (Search time: 0.016 seconds).