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

Search

previous
1
...
7086
7087
7088
7089
7090
7091
7092
...
10445
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 B3LYP-15-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3080.12809963; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3005.59757074; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3079.46593090; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31G* 6-31+G* GEN*	-76.4197038398; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBEPBE	6-31G* 6-31+G* GEN*	-76.3475850978; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-31G* 6-31+G* GEN*	-76.3612057; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-H₂	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* GEN*	-1.17399895397; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-H₂-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31G* GEN*	-1.17399895401; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3155.22457734; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3079.46593085; Eh

Results 70881-70890 of 104445 (Search time: 0.044 seconds).