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

Search

previous
1
...
4825
4826
4827
4828
4829
4830
4831
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	TS_XI-XII	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	UB3LYP	6-31G(D,P) SDD GEN	-1365.26130788; Eh
	7-Mar-2023	Int-XIII	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1441.77121707; Eh
	7-Mar-2023	Int-XII	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1365.29824995; Eh
	7-Mar-2023	Int-XI	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1365.27624988; Eh
	7-Mar-2023	Int-X	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2170.50209912; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N0/Cu_sq_C4N2_C5N0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.02010038; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N0/Fe_sq_C4N2_C5N0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.88735858; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.80028451; eV
	7-Mar-2023	Int-VIIi_Ph	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2170.46879947; Eh
	7-Mar-2023	Int-VII_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1978.69901659; Eh

Results 48271-48280 of 104079 (Search time: 0.032 seconds).