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

Search

previous
1
...
1668
1669
1670
1671
1672
1673
1674
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3080.90399888; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3005.71964111; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ROHSE2PBE	6-31G* 6-31+G* GEN*	-76.4641418859; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3483658005; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* 6-31+G* GEN*	-76.4331284690; Eh
	5-May-2020	4R-red-H-site-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.40428823; eV
	18-Feb-2021	/Chloroform Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.133558609; Eh
	28-May-2022	/CuAg Cu(100)-3x3-Ag-3-CO-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-156.38399030; eV
	7-Mar-2024	SP_C15	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.4390813; Eh
	7-Mar-2024	SP_C4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1676.1887506; Eh

Results 16701-16710 of 104515 (Search time: 0.013 seconds).