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

Search

previous
1
...
7247
7248
7249
7250
7251
7252
7253
...
10416
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/110/K_3_H2O/CO sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-246.64691439; eV
	25-Apr-2024	/Ag/110/no_cation/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-183.88475319; eV
	26-Aug-2024	geom5_nox2_w11_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1488.2690269; Eh
	26-Aug-2024	geom29_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1758929; Eh
	6-Sep-2024	/PBE/Nb Nb08O25-5H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.82975539; Eh
	26-Aug-2024	geom108_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0244345; Eh
	26-Aug-2024	geom16_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9109419; Eh
	6-Sep-2024	/PBE/Nb Nb07O22-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.27523790; Eh
	18-Jun-2024	/Transition_states/Rh/111 2521-2422	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/110/no_cation/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-199.08969195; eV

Results 72491-72500 of 104157 (Search time: 0.045 seconds).