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

Search

previous
1
...
7358
7359
7360
7361
7362
7363
7364
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Rh/111 2001-1001+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/Li/4_H2O 4_4400	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-59.82115707; eV
	25-Apr-2024	/Ag/cluster_calcs/Li/4_H2O 4_4600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-59.82242932; eV
	25-Apr-2024	/Ag/cluster_calcs/K/5_H2O 5_7100	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.19404219; eV
	26-Aug-2024	geom2_nox2_w6_HLT_B3LYP_631_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1105.9075841; Eh
	26-Aug-2024	geom10_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7797018; Eh
	26-Aug-2024	geom5_nox_w8_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-935.3579635; Eh
	26-Aug-2024	geom173_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9645484; Eh
	6-Sep-2024	/PBE/Ta Ta01O3-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.29054807; Eh
	18-Jun-2024	/Transition_states/Rh/111 1212-1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 73601-73610 of 104128 (Search time: 0.048 seconds).