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

Search

previous
1
...
7620
7621
7622
7623
7624
7625
7626
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/M06L/V V06O18-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	10-May-2024	CuHTSC-kS_am_H2O	Pisanu, Federico	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1869.80106706; Eh
	10-May-2024	CuHTSC-kN_am_AcO	Pisanu, Federico	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2022.00121328; Eh
	10-May-2024	CuHTSC-kS_am_AcO	Pisanu, Federico	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2022.01285334; Eh
	10-May-2024	CuHIN_am_H2O	Pisanu, Federico	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1738.57510149; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_078 disp_078	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60934844; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_047 disp_047	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62143310; eV
	13-May-2024	/Phosphomolybdates P01Mo09O34-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.27663160; Eh
	26-Aug-2024	geom250_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9601732; Eh
	26-Aug-2024	geom151_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7794113; Eh

Results 76221-76230 of 104126 (Search time: 0.044 seconds).