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

Search

previous
1
...
7389
7390
7391
7392
7393
7394
7395
...
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_111_adat/TSs_Ni111_adat TS_COH+H__CHOH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-965.13814661; eV
	26-Jul-2024	/Ni_111_adat C+H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-959.17819265; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_003 disp_003	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61499641; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_242 disp_242	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61408996; eV
	26-Aug-2024	geom0_nox3_w5_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1353.0861525; Eh
	26-Aug-2024	geom25_aa_A_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6869.7937131; Eh
	26-Aug-2024	geom51_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1416412; Eh
	26-Aug-2024	geom154_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.00996; Eh
	26-Aug-2024	geom51_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3464378; Eh
	26-Aug-2024	geom153_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5189574; Eh

Results 73911-73920 of 104126 (Search time: 0.044 seconds).