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

Search

previous
1
...
173
174
175
176
177
178
179
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	53-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2174.13482154; Eh
	8-Nov-2024	42-TpBr_3Ag_C-Ph-CO2Et_CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1539.41992062; Eh
	8-Nov-2024	41-TpBr_3Ag_C-Ph-CO2Et_CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1539.38763928; Eh
	8-Nov-2024	43-TpBr_3Ag_C-Ph-CO2Et_CH4_Oxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1539.38908573; Eh
	6-Sep-2024	/M06L/W W03O10-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	8-Nov-2024	06-TpBrCF3_2Ag_CHCO2Et-C4H8	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73931811; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_205 disp_205	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61584224; eV
	19-Nov-2024	/Ag/211/K_3_H2O/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-226.66130021; eV
	19-Nov-2024	/Ag/211/K_3_H2O/HCOOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.43534807; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-223.06715163; eV

Results 1751-1760 of 100136 (Search time: 0.005 seconds).