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

Search

previous
1
...
7508
7509
7510
7511
7512
7513
7514
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jul-2024	/Ni_211/TS TS_CH2OH+H__CH3OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-663.21355561; eV
	27-Jul-2024	/Ni_211/TS TS_CH2O+H__CH2OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-659.52708539; eV
	27-Jul-2024	/Ni_211/TS TS_CH2OH__CH2+OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-659.45188204; eV
	15-Jul-2024	/Geom_Opt_SI_Additional ²TS_s6	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1905.16493468; Eh
	26-Aug-2024	geom64_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0698427; Eh
	6-Sep-2024	/PBE/AsMo As00Mo02O08-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50308420; Eh
	25-Jun-2024	/Intermediates/Ni/100 CH2O2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-275.87618588; eV
	25-Jun-2024	/Intermediates/Cd/0001 H2N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2324-2224	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 75101-75110 of 104126 (Search time: 0.044 seconds).