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

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2016	O2	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UPBEPBE	-	-150.189324272; Eh
	9-May-2016	MECP	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UPBEPBE	6-31+G; SDD*	-1198.48177757; Eh
	27-Jun-2018	cluster-PBE-4	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD; 6-31G*; 6-31+G	-3836.29998559; Eh
	27-Jun-2018	cluster-PBE-2	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD; 6-31G*; 6-31+G	-3836.28872365; Eh
	27-Jun-2018	cluster-PBE-2-sp	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	SDD; 6-31G*; 6-31+G	-3836.29983166; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-MOF-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3002.85584352; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3078.62356007; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3078.62356005; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3077.98573647; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3077.98573653; Eh

Results 1-10 of 13 (Search time: 0.001 seconds).