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

Search

previous
1
...
25
26
27
28
29
30
31
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	E2biso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1074.11985907; Eh
	29-Jul-2024	E2_SM10	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1001.10055702; Eh
	7-Nov-2024	/Reactivity octa50-4-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity octa50-5-COCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	29-Jul-2024	B8biso-goldless-iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-519.805028487; Eh
	29-Jul-2024	B8biso-goldless	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-519.805375551; Eh
	29-Jul-2024	B9biso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1116.64284115; Eh
	29-Jul-2024	C1a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1149.15985394; Eh
	29-Jul-2024	C1b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1149.17897473; Eh
	6-Sep-2024	/M06L/W W06O22-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 271-280 of 100134 (Search time: 0.004 seconds).